N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide

C31H31F3N4O2S — CID 58920376

IUPACN-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide
SMILESCc1ccc(C(Cc2ccccc2)(NS(=O)(=O)c2ccc(N3CCCCC3)nc2)c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C31H31F3N4O2S/c1-23-13-15-28(35-21-23)30(20-24-9-4-2-5-10-24,25-11-8-12-26(19-25)31(32,33)34)37-41(39,40)27-14-16-29(36-22-27)38-17-6-3-7-18-38/h2,4-5,8-16,19,21-22,37H,3,6-7,17-18,20H2,1H3
InChIKeyVGKUAFARBWVHGZ-UHFFFAOYSA-N
MW580.68 g/mol
LogP6.26
Rot. Bonds8

About N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide

N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide (PubChem CID 58920376) has the molecular formula C31H31F3N4O2S and a molecular weight of 580.68 g/mol. Its IUPAC name is N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide
PubChem CID58920376
Molecular FormulaC31H31F3N4O2S
Molecular Weight580.68 g/mol
Exact Mass580.21
IUPAC NameN-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide
SMILESCc1ccc(C(Cc2ccccc2)(NS(=O)(=O)c2ccc(N3CCCCC3)nc2)c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C31H31F3N4O2S/c1-23-13-15-28(35-21-23)30(20-24-9-4-2-5-10-24,25-11-8-12-26(19-25)31(32,33)34)37-41(39,40)27-14-16-29(36-22-27)38-17-6-3-7-18-38/h2,4-5,8-16,19,21-22,37H,3,6-7,17-18,20H2,1H3
InChIKeyVGKUAFARBWVHGZ-UHFFFAOYSA-N
XLogP6.26
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide?
The IUPAC name of N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide (CID 58920376) is N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide.
What is the SMILES notation for N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide?
The canonical SMILES for N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide is Cc1ccc(C(Cc2ccccc2)(NS(=O)(=O)c2ccc(N3CCCCC3)nc2)c2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide?
The InChIKey is VGKUAFARBWVHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O2S/c1-23-13-15-28(35-21-23)30(20-24-9-4-2-5-10-24,25-11-8-12-26(19-25)31(32,33)34)37-41(39,40)27-14-16-29(36-22-27)38-17-6-3-7-18-38/h2,4-5,8-16,19,21-22,37H,3,6-7,17-18,20H2,1H3.
What are the key properties of N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide?
N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide has a molecular weight of 580.68 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyridine-3-sulfonamide is sourced from PubChem (CID 58920376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).