4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid

C28H27F3N2O4 — CID 135241643

IUPAC4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)C(F)(F)F)cc1OCc1ccccc1
InChIInChI=1S/C28H27F3N2O4/c29-28(30,31)27(36)33(17-22-12-11-21(16-32-22)20-9-5-2-6-10-20)23-13-14-24(26(34)35)25(15-23)37-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17-18H2,(H,34,35)
InChIKeyPDITYQMGUJASHD-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.50
Rot. Bonds8

About 4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid

4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid (PubChem CID 135241643) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is 4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
PubChem CID135241643
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Name4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)C(F)(F)F)cc1OCc1ccccc1
InChIInChI=1S/C28H27F3N2O4/c29-28(30,31)27(36)33(17-22-12-11-21(16-32-22)20-9-5-2-6-10-20)23-13-14-24(26(34)35)25(15-23)37-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17-18H2,(H,34,35)
InChIKeyPDITYQMGUJASHD-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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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid?
The IUPAC name of 4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid (CID 135241643) is 4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid is O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)C(F)(F)F)cc1OCc1ccccc1.
What is the InChIKey of 4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid?
The InChIKey is PDITYQMGUJASHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c29-28(30,31)27(36)33(17-22-12-11-21(16-32-22)20-9-5-2-6-10-20)23-13-14-24(26(34)35)25(15-23)37-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17-18H2,(H,34,35).
What are the key properties of 4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid?
4-[(5-cyclohexyl-2-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-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 135241643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).