5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide

C32H35F3N4O6S — CID 134300171

IUPAC5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C32H35F3N4O6S/c1-46(42,43)28-9-7-25(8-10-28)44-26-14-18-39(19-15-26)31(41)23-4-11-29(36-20-23)30(40)37-24-12-16-38(17-13-24)21-22-2-5-27(6-3-22)45-32(33,34)35/h2-11,20,24,26H,12-19,21H2,1H3,(H,37,40)
InChIKeyPBPCDCFJZWQOSZ-UHFFFAOYSA-N
MW660.72 g/mol
LogP4.46
Rot. Bonds9

About 5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide

5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 134300171) has the molecular formula C32H35F3N4O6S and a molecular weight of 660.72 g/mol. Its IUPAC name is 5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide
PubChem CID134300171
Molecular FormulaC32H35F3N4O6S
Molecular Weight660.72 g/mol
Exact Mass660.22
IUPAC Name5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C32H35F3N4O6S/c1-46(42,43)28-9-7-25(8-10-28)44-26-14-18-39(19-15-26)31(41)23-4-11-29(36-20-23)30(40)37-24-12-16-38(17-13-24)21-22-2-5-27(6-3-22)45-32(33,34)35/h2-11,20,24,26H,12-19,21H2,1H3,(H,37,40)
InChIKeyPBPCDCFJZWQOSZ-UHFFFAOYSA-N
XLogP4.46
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.72
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide (CID 134300171) is 5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide is CS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of 5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is PBPCDCFJZWQOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O6S/c1-46(42,43)28-9-7-25(8-10-28)44-26-14-18-39(19-15-26)31(41)23-4-11-29(36-20-23)30(40)37-24-12-16-38(17-13-24)21-22-2-5-27(6-3-22)45-32(33,34)35/h2-11,20,24,26H,12-19,21H2,1H3,(H,37,40).
What are the key properties of 5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide?
5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 660.72 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 134300171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).