4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid

C31H33F3N4O4 — CID 42629342

IUPAC4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(NC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C31H33F3N4O4/c32-31(33,34)24-6-8-26(9-7-24)38-17-13-27(14-18-38)42-28-10-5-23(19-35-28)29(39)36-25-11-15-37(16-12-25)20-21-1-3-22(4-2-21)30(40)41/h1-10,19,25,27H,11-18,20H2,(H,36,39)(H,40,41)
InChIKeyMZASSWMUOSUDPD-UHFFFAOYSA-N
MW582.62 g/mol
LogP5.24
Rot. Bonds8

About 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid

4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 42629342) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID42629342
Molecular FormulaC31H33F3N4O4
Molecular Weight582.62 g/mol
Exact Mass582.25
IUPAC Name4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(NC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C31H33F3N4O4/c32-31(33,34)24-6-8-26(9-7-24)38-17-13-27(14-18-38)42-28-10-5-23(19-35-28)29(39)36-25-11-15-37(16-12-25)20-21-1-3-22(4-2-21)30(40)41/h1-10,19,25,27H,11-18,20H2,(H,36,39)(H,40,41)
InChIKeyMZASSWMUOSUDPD-UHFFFAOYSA-N
XLogP5.24
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid (CID 42629342) is 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(NC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is MZASSWMUOSUDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O4/c32-31(33,34)24-6-8-26(9-7-24)38-17-13-27(14-18-38)42-28-10-5-23(19-35-28)29(39)36-25-11-15-37(16-12-25)20-21-1-3-22(4-2-21)30(40)41/h1-10,19,25,27H,11-18,20H2,(H,36,39)(H,40,41).
What are the key properties of 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 582.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 42629342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).