4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate

C82H116ClF4N5O14 — CID 158425861

IUPAC4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate
SMILESC=CC1CCC(C(=O)OCC)CC1.CC(C)N(C(=O)C1CCC(C2CC2)CC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.CCOC(=O)C1CCC(C2CC2)CC1.CCOC(=O)C1CCC(C=O)CC1.O=C(Cl)C1CCC(C2CC2)CC1.O=C(O)C1CCC(C2CC2)CC1
InChIInChI=1S/C29H31F4N5O4.C12H20O2.C11H18O2.C10H15ClO.C10H16O3.C10H16O2/c1-16(2)38(27(39)20-7-5-19(6-8-20)18-3-4-18)24-13-23(30)25(12-21(24)28(40)41)42-26-22(29(31,32)33)11-17(14-34-26)15-37-35-9-10-36-37;1-2-14-12(13)11-7-5-10(6-8-11)9-3-4-9;1-3-9-5-7-10(8-6-9)11(12)13-4-2;11-10(12)9-5-3-8(4-6-9)7-1-2-7;1-2-13-10(12)9-5-3-8(7-11)4-6-9;11-10(12)9-5-3-8(4-6-9)7-1-2-7/h9-14,16,18-20H,3-8,15H2,1-2H3,(H,40,41);9-11H,2-8H2,1H3;3,9-10H,1,4-8H2,2H3;7-9H,1-6H2;7-9H,2-6H2,1H3;7-9H,1-6H2,(H,11,12)
InChIKeyHBAQHGBPKUYQFL-UHFFFAOYSA-N
MW1507.30 g/mol
LogP18.45
Rot. Bonds22

About 4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate

4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate (PubChem CID 158425861) has the molecular formula C82H116ClF4N5O14 and a molecular weight of 1507.30 g/mol. Its IUPAC name is 4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate
PubChem CID158425861
Molecular FormulaC82H116ClF4N5O14
Molecular Weight1507.30 g/mol
Exact Mass1505.81
IUPAC Name4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate
SMILESC=CC1CCC(C(=O)OCC)CC1.CC(C)N(C(=O)C1CCC(C2CC2)CC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.CCOC(=O)C1CCC(C2CC2)CC1.CCOC(=O)C1CCC(C=O)CC1.O=C(Cl)C1CCC(C2CC2)CC1.O=C(O)C1CCC(C2CC2)CC1
InChIInChI=1S/C29H31F4N5O4.C12H20O2.C11H18O2.C10H15ClO.C10H16O3.C10H16O2/c1-16(2)38(27(39)20-7-5-19(6-8-20)18-3-4-18)24-13-23(30)25(12-21(24)28(40)41)42-26-22(29(31,32)33)11-17(14-34-26)15-37-35-9-10-36-37;1-2-14-12(13)11-7-5-10(6-8-11)9-3-4-9;1-3-9-5-7-10(8-6-9)11(12)13-4-2;11-10(12)9-5-3-8(4-6-9)7-1-2-7;1-2-13-10(12)9-5-3-8(7-11)4-6-9;11-10(12)9-5-3-8(4-6-9)7-1-2-7/h9-14,16,18-20H,3-8,15H2,1-2H3,(H,40,41);9-11H,2-8H2,1H3;3,9-10H,1,4-8H2,2H3;7-9H,1-6H2;7-9H,2-6H2,1H3;7-9H,1-6H2,(H,11,12)
InChIKeyHBAQHGBPKUYQFL-UHFFFAOYSA-N
XLogP18.45
TPSA260.78 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001507.30
LogP ≤ 518.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate with MolForge

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Related Compounds

5-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
CID 25188103
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-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 25187839
4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 59569157
methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate
CID 143758420
2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 59569185
2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 70999465
5-[[5-[[(3-bromo-6-methyl-2-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 159158179
methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 147931249
4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 58115781
2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 58115787
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane
CID 143819410

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate?
The IUPAC name of 4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate (CID 158425861) is 4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate.
What is the SMILES notation for 4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate?
The canonical SMILES for 4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate is C=CC1CCC(C(=O)OCC)CC1.CC(C)N(C(=O)C1CCC(C2CC2)CC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.CCOC(=O)C1CCC(C2CC2)CC1.CCOC(=O)C1CCC(C=O)CC1.O=C(Cl)C1CCC(C2CC2)CC1.O=C(O)C1CCC(C2CC2)CC1.
What is the InChIKey of 4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate?
The InChIKey is HBAQHGBPKUYQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O4.C12H20O2.C11H18O2.C10H15ClO.C10H16O3.C10H16O2/c1-16(2)38(27(39)20-7-5-19(6-8-20)18-3-4-18)24-13-23(30)25(12-21(24)28(40)41)42-26-22(29(31,32)33)11-17(14-34-26)15-37-35-9-10-36-37;1-2-14-12(13)11-7-5-10(6-8-11)9-3-4-9;1-3-9-5-7-10(8-6-9)11(12)13-4-2;11-10(12)9-5-3-8(4-6-9)7-1-2-7;1-2-13-10(12)9-5-3-8(7-11)4-6-9;11-10(12)9-5-3-8(4-6-9)7-1-2-7/h9-14,16,18-20H,3-8,15H2,1-2H3,(H,40,41);9-11H,2-8H2,1H3;3,9-10H,1,4-8H2,2H3;7-9H,1-6H2;7-9H,2-6H2,1H3;7-9H,1-6H2,(H,11,12).
What are the key properties of 4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate?
4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate has a molecular weight of 1507.30 g/mol, XLogP of 18.45, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylcyclohexane-1-carbonyl chloride;2-[(4-cyclopropylcyclohexanecarbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-cyclopropylcyclohexane-1-carboxylic acid;ethyl 4-cyclopropylcyclohexane-1-carboxylate;ethyl 4-ethenylcyclohexane-1-carboxylate;ethyl 4-formylcyclohexane-1-carboxylate is sourced from PubChem (CID 158425861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).