2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C30H35F4N5O6 — CID 58115889

IUPAC2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C30H35F4N5O6/c1-18-4-6-20(7-5-18)28(40)39(21(16-43-2)17-44-3)25-14-24(31)26(13-22(25)29(41)42)45-27-23(30(32,33)34)12-19(15-35-27)8-11-38-36-9-10-37-38/h9-10,12-15,18,20-21H,4-8,11,16-17H2,1-3H3,(H,41,42)
InChIKeyRRTZCJNAUCBMIB-UHFFFAOYSA-N
MW637.63 g/mol
LogP5.38
Rot. Bonds13

About 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115889) has the molecular formula C30H35F4N5O6 and a molecular weight of 637.63 g/mol. Its IUPAC name is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115889
Molecular FormulaC30H35F4N5O6
Molecular Weight637.63 g/mol
Exact Mass637.25
IUPAC Name2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C30H35F4N5O6/c1-18-4-6-20(7-5-18)28(40)39(21(16-43-2)17-44-3)25-14-24(31)26(13-22(25)29(41)42)45-27-23(30(32,33)34)12-19(15-35-27)8-11-38-36-9-10-37-38/h9-10,12-15,18,20-21H,4-8,11,16-17H2,1-3H3,(H,41,42)
InChIKeyRRTZCJNAUCBMIB-UHFFFAOYSA-N
XLogP5.38
TPSA128.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115889) is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is RRTZCJNAUCBMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F4N5O6/c1-18-4-6-20(7-5-18)28(40)39(21(16-43-2)17-44-3)25-14-24(31)26(13-22(25)29(41)42)45-27-23(30(32,33)34)12-19(15-35-27)8-11-38-36-9-10-37-38/h9-10,12-15,18,20-21H,4-8,11,16-17H2,1-3H3,(H,41,42).
What are the key properties of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 637.63 g/mol, XLogP of 5.38, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).