1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid

C33H34F2N4O3 — CID 159300741

IUPAC1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(-c3cc(F)cc(F)c3)ccc2C2=NCN=N2)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C33H34F2N4O3/c1-2-3-7-30(40)39(33(32(41)42)14-5-4-6-15-33)20-22-8-10-23(11-9-22)29-18-24(25-16-26(34)19-27(35)17-25)12-13-28(29)31-36-21-37-38-31/h8-13,16-19H,2-7,14-15,20-21H2,1H3,(H,41,42)
InChIKeyLBHLEDBMTJEHFS-UHFFFAOYSA-N
MW572.66 g/mol
LogP7.78
Rot. Bonds10

About 1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid

1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 159300741) has the molecular formula C33H34F2N4O3 and a molecular weight of 572.66 g/mol. Its IUPAC name is 1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
PubChem CID159300741
Molecular FormulaC33H34F2N4O3
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC Name1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(-c3cc(F)cc(F)c3)ccc2C2=NCN=N2)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C33H34F2N4O3/c1-2-3-7-30(40)39(33(32(41)42)14-5-4-6-15-33)20-22-8-10-23(11-9-22)29-18-24(25-16-26(34)19-27(35)17-25)12-13-28(29)31-36-21-37-38-31/h8-13,16-19H,2-7,14-15,20-21H2,1H3,(H,41,42)
InChIKeyLBHLEDBMTJEHFS-UHFFFAOYSA-N
XLogP7.78
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid (CID 159300741) is 1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid is CCCCC(=O)N(Cc1ccc(-c2cc(-c3cc(F)cc(F)c3)ccc2C2=NCN=N2)cc1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is LBHLEDBMTJEHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O3/c1-2-3-7-30(40)39(33(32(41)42)14-5-4-6-15-33)20-22-8-10-23(11-9-22)29-18-24(25-16-26(34)19-27(35)17-25)12-13-28(29)31-36-21-37-38-31/h8-13,16-19H,2-7,14-15,20-21H2,1H3,(H,41,42).
What are the key properties of 1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 572.66 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159300741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).