4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid

C28H27F3N2O4 — CID 135241722

IUPAC4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)nc2)C(=O)C(F)(F)F)cc1OCc1ccccc1
InChIInChI=1S/C28H27F3N2O4/c29-28(30,31)27(36)33(17-20-11-14-24(32-16-20)21-9-5-2-6-10-21)22-12-13-23(26(34)35)25(15-22)37-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,21H,2,5-6,9-10,17-18H2,(H,34,35)
InChIKeyGNQFNQZDHJUFCL-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.50
Rot. Bonds8

About 4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid

4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid (PubChem CID 135241722) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is 4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
PubChem CID135241722
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Name4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)nc2)C(=O)C(F)(F)F)cc1OCc1ccccc1
InChIInChI=1S/C28H27F3N2O4/c29-28(30,31)27(36)33(17-20-11-14-24(32-16-20)21-9-5-2-6-10-21)22-12-13-23(26(34)35)25(15-22)37-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,21H,2,5-6,9-10,17-18H2,(H,34,35)
InChIKeyGNQFNQZDHJUFCL-UHFFFAOYSA-N
XLogP6.50
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
CID 135241643
[4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid
CID 142404737
4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid
CID 135242312
4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid
CID 135242268
4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
CID 135257551
4-cyclopropyl-2-phenylmethoxybenzoic acid
CID 162369981
N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)cyclobutanecarboxamide
CID 167701360
4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride
CID 135242154
(2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide
CID 135242151
N-[(5-cyclohexylpyrazin-2-yl)methyl]-2,2,2-trifluoro-N-(2-fluorophenyl)acetamide
CID 155590873
2-cyclopropyl-7-phenylmethoxyimidazo[1,2-a]pyridine-6-carboxylic acid
CID 155437086
N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide
CID 153301491

Frequently Asked Questions

What is the IUPAC name of 4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid?
The IUPAC name of 4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid (CID 135241722) is 4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid is O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)nc2)C(=O)C(F)(F)F)cc1OCc1ccccc1.
What is the InChIKey of 4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid?
The InChIKey is GNQFNQZDHJUFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c29-28(30,31)27(36)33(17-20-11-14-24(32-16-20)21-9-5-2-6-10-21)22-12-13-23(26(34)35)25(15-22)37-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,21H,2,5-6,9-10,17-18H2,(H,34,35).
What are the key properties of 4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid?
4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid has a molecular weight of 512.53 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 135241722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).