2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

C29H35F2N3O2 — CID 19749750

IUPAC2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCCC(C)n1nc(C(F)(F)CCC2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H35F2N3O2/c1-3-20(2)34-26(32-28(33-34)29(30,31)18-17-21-9-5-4-6-10-21)19-22-13-15-23(16-14-22)24-11-7-8-12-25(24)27(35)36/h7-8,11-16,20-21H,3-6,9-10,17-19H2,1-2H3,(H,35,36)
InChIKeyIEFZJYPBLFZVJO-UHFFFAOYSA-N
MW495.61 g/mol
LogP7.66
Rot. Bonds10

About 2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19749750) has the molecular formula C29H35F2N3O2 and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
PubChem CID19749750
Molecular FormulaC29H35F2N3O2
Molecular Weight495.61 g/mol
Exact Mass495.27
IUPAC Name2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCCC(C)n1nc(C(F)(F)CCC2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H35F2N3O2/c1-3-20(2)34-26(32-28(33-34)29(30,31)18-17-21-9-5-4-6-10-21)19-22-13-15-23(16-14-22)24-11-7-8-12-25(24)27(35)36/h7-8,11-16,20-21H,3-6,9-10,17-19H2,1-2H3,(H,35,36)
InChIKeyIEFZJYPBLFZVJO-UHFFFAOYSA-N
XLogP7.66
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[2-butan-2-yl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19882502
2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749828
2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750145
2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750490
2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750683
2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750480
2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750709
2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750660
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 10410270
2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 67876372
2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18700714
2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18701399

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19749750) is 2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is CCC(C)n1nc(C(F)(F)CCC2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is IEFZJYPBLFZVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O2/c1-3-20(2)34-26(32-28(33-34)29(30,31)18-17-21-9-5-4-6-10-21)19-22-13-15-23(16-14-22)24-11-7-8-12-25(24)27(35)36/h7-8,11-16,20-21H,3-6,9-10,17-19H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 495.61 g/mol, XLogP of 7.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19749750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).