4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C30H33FN2O3S — CID 170386069

IUPAC4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1sc(C)c(C(=O)NC2CCC(C(=O)O)CC2)c1Cc1ccc(-c2cc(F)cc(C3CNC3)c2)cc1
InChIInChI=1S/C30H33FN2O3S/c1-17-27(28(18(2)37-17)29(34)33-26-9-7-21(8-10-26)30(35)36)11-19-3-5-20(6-4-19)22-12-23(14-25(31)13-22)24-15-32-16-24/h3-6,12-14,21,24,26,32H,7-11,15-16H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyYIUUGDKEZWNGAM-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.82
Rot. Bonds7

About 4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 170386069) has the molecular formula C30H33FN2O3S and a molecular weight of 520.67 g/mol. Its IUPAC name is 4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID170386069
Molecular FormulaC30H33FN2O3S
Molecular Weight520.67 g/mol
Exact Mass520.22
IUPAC Name4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1sc(C)c(C(=O)NC2CCC(C(=O)O)CC2)c1Cc1ccc(-c2cc(F)cc(C3CNC3)c2)cc1
InChIInChI=1S/C30H33FN2O3S/c1-17-27(28(18(2)37-17)29(34)33-26-9-7-21(8-10-26)30(35)36)11-19-3-5-20(6-4-19)22-12-23(14-25(31)13-22)24-15-32-16-24/h3-6,12-14,21,24,26,32H,7-11,15-16H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyYIUUGDKEZWNGAM-UHFFFAOYSA-N
XLogP5.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170385817
2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734883
2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 170385303
4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170385732
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385020
2-[[4-[[4-(3-methoxyphenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282185
2-[[2,5-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734953
2-[[2,5-dimethyl-4-[(3-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282197
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide
CID 170385108
4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 163566836
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170123741

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 170386069) is 4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1sc(C)c(C(=O)NC2CCC(C(=O)O)CC2)c1Cc1ccc(-c2cc(F)cc(C3CNC3)c2)cc1.
What is the InChIKey of 4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is YIUUGDKEZWNGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O3S/c1-17-27(28(18(2)37-17)29(34)33-26-9-7-21(8-10-26)30(35)36)11-19-3-5-20(6-4-19)22-12-23(14-25(31)13-22)24-15-32-16-24/h3-6,12-14,21,24,26,32H,7-11,15-16H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 520.67 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170386069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).