cyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C87H98ClF12N15O14 — CID 159070211

IUPACcyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCC(C)N(C(=O)C1CCCCC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.COC(=O)c1cc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCCCC1)C(C)C.COC(=O)c1cc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)c(F)cc1NC(C)C.O=C(Cl)C1CCCCC1.O=C(O)C1CCCCC1
InChIInChI=1S/C27H29F4N5O4.C26H27F4N5O4.C20H19F4N5O3.C7H11ClO.C7H12O2/c1-16(2)36(25(37)18-7-5-4-6-8-18)22-13-21(28)23(12-19(22)26(38)39-3)40-24-20(27(29,30)31)11-17(14-32-24)15-35-33-9-10-34-35;1-15(2)35(24(36)17-6-4-3-5-7-17)21-12-20(27)22(11-18(21)25(37)38)39-23-19(26(28,29)30)10-16(13-31-23)14-34-32-8-9-33-34;1-11(2)28-16-8-15(21)17(7-13(16)19(30)31-3)32-18-14(20(22,23)24)6-12(9-25-18)10-29-26-4-5-27-29;2*8-7(9)6-4-2-1-3-5-6/h9-14,16,18H,4-8,15H2,1-3H3;8-13,15,17H,3-7,14H2,1-2H3,(H,37,38);4-9,11,28H,10H2,1-3H3;6H,1-5H2;6H,1-5H2,(H,8,9)
InChIKeyJZNYVQPSMZVVSV-UHFFFAOYSA-N
MW1841.26 g/mol
LogP19.73
Rot. Bonds25

About cyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

cyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 159070211) has the molecular formula C87H98ClF12N15O14 and a molecular weight of 1841.26 g/mol. Its IUPAC name is cyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namecyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID159070211
Molecular FormulaC87H98ClF12N15O14
Molecular Weight1841.26 g/mol
Exact Mass1839.69
IUPAC Namecyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCC(C)N(C(=O)C1CCCCC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.COC(=O)c1cc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCCCC1)C(C)C.COC(=O)c1cc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)c(F)cc1NC(C)C.O=C(Cl)C1CCCCC1.O=C(O)C1CCCCC1
InChIInChI=1S/C27H29F4N5O4.C26H27F4N5O4.C20H19F4N5O3.C7H11ClO.C7H12O2/c1-16(2)36(25(37)18-7-5-4-6-8-18)22-13-21(28)23(12-19(22)26(38)39-3)40-24-20(27(29,30)31)11-17(14-32-24)15-35-33-9-10-34-35;1-15(2)35(24(36)17-6-4-3-5-7-17)21-12-20(27)22(11-18(21)25(37)38)39-23-19(26(28,29)30)10-16(13-31-23)14-34-32-8-9-33-34;1-11(2)28-16-8-15(21)17(7-13(16)19(30)31-3)32-18-14(20(22,23)24)6-12(9-25-18)10-29-26-4-5-27-29;2*8-7(9)6-4-2-1-3-5-6/h9-14,16,18H,4-8,15H2,1-3H3;8-13,15,17H,3-7,14H2,1-2H3,(H,37,38);4-9,11,28H,10H2,1-3H3;6H,1-5H2;6H,1-5H2,(H,8,9)
InChIKeyJZNYVQPSMZVVSV-UHFFFAOYSA-N
XLogP19.73
TPSA355.41 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001841.26
LogP ≤ 519.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze cyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate with MolForge

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Related Compounds

4-Fluoro-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 59569091
4-Fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 58115749
4-Fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 171350595
2-[Cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 25185891
4-Fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 25187556
2-[(5-Chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 42599568
2-[(4-Methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 58115725
4-Fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 58115737
2-[Cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 59569065
4-Fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 59569093
4-Fluoro-2-[[4-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 59569194
2-[[4-(Difluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-4-fluoro-5-[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 59569215

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of cyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 159070211) is cyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for cyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for cyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is CC(C)N(C(=O)C1CCCCC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.COC(=O)c1cc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCCCC1)C(C)C.COC(=O)c1cc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)c(F)cc1NC(C)C.O=C(Cl)C1CCCCC1.O=C(O)C1CCCCC1.
What is the InChIKey of cyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is JZNYVQPSMZVVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O4.C26H27F4N5O4.C20H19F4N5O3.C7H11ClO.C7H12O2/c1-16(2)36(25(37)18-7-5-4-6-8-18)22-13-21(28)23(12-19(22)26(38)39-3)40-24-20(27(29,30)31)11-17(14-32-24)15-35-33-9-10-34-35;1-15(2)35(24(36)17-6-4-3-5-7-17)21-12-20(27)22(11-18(21)25(37)38)39-23-19(26(28,29)30)10-16(13-31-23)14-34-32-8-9-33-34;1-11(2)28-16-8-15(21)17(7-13(16)19(30)31-3)32-18-14(20(22,23)24)6-12(9-25-18)10-29-26-4-5-27-29;2*8-7(9)6-4-2-1-3-5-6/h9-14,16,18H,4-8,15H2,1-3H3;8-13,15,17H,3-7,14H2,1-2H3,(H,37,38);4-9,11,28H,10H2,1-3H3;6H,1-5H2;6H,1-5H2,(H,8,9).
What are the key properties of cyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
cyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 1841.26 g/mol, XLogP of 19.73, 25 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbonyl chloride;2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;cyclohexanecarboxylic acid;methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 159070211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).