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

C32H35F3N4O4 — CID 118250062

IUPAC2-methyl-4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESCc1cc(CN2CCC(NC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)ccc1C(=O)O
InChIInChI=1S/C32H35F3N4O4/c1-21-18-22(2-8-28(21)31(41)42)20-38-14-10-25(11-15-38)37-30(40)23-3-9-29(36-19-23)43-27-12-16-39(17-13-27)26-6-4-24(5-7-26)32(33,34)35/h2-9,18-19,25,27H,10-17,20H2,1H3,(H,37,40)(H,41,42)
InChIKeyGJMJMTLATSLHJD-UHFFFAOYSA-N
MW596.65 g/mol
LogP5.55
Rot. Bonds8

About 2-methyl-4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid

2-methyl-4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 118250062) has the molecular formula C32H35F3N4O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is 2-methyl-4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID118250062
Molecular FormulaC32H35F3N4O4
Molecular Weight596.65 g/mol
Exact Mass596.26
IUPAC Name2-methyl-4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESCc1cc(CN2CCC(NC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)ccc1C(=O)O
InChIInChI=1S/C32H35F3N4O4/c1-21-18-22(2-8-28(21)31(41)42)20-38-14-10-25(11-15-38)37-30(40)23-3-9-29(36-19-23)43-27-12-16-39(17-13-27)26-6-4-24(5-7-26)32(33,34)35/h2-9,18-19,25,27H,10-17,20H2,1H3,(H,37,40)(H,41,42)
InChIKeyGJMJMTLATSLHJD-UHFFFAOYSA-N
XLogP5.55
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid (CID 118250062) is 2-methyl-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 2-methyl-4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid is Cc1cc(CN2CCC(NC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is GJMJMTLATSLHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O4/c1-21-18-22(2-8-28(21)31(41)42)20-38-14-10-25(11-15-38)37-30(40)23-3-9-29(36-19-23)43-27-12-16-39(17-13-27)26-6-4-24(5-7-26)32(33,34)35/h2-9,18-19,25,27H,10-17,20H2,1H3,(H,37,40)(H,41,42).
What are the key properties of 2-methyl-4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid?
2-methyl-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 596.65 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-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 118250062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).