6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide

C31H29F3N4O — CID 53354399

IUPAC6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide
SMILESCc1c(NC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)cccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H29F3N4O/c1-22-27(24-10-13-26(14-11-24)31(32,33)34)8-5-9-28(22)36-30(39)25-12-15-29(35-20-25)38-18-16-37(17-19-38)21-23-6-3-2-4-7-23/h2-15,20H,16-19,21H2,1H3,(H,36,39)
InChIKeyWIWPAGWLTPTFAA-UHFFFAOYSA-N
MW530.59 g/mol
LogP6.65
Rot. Bonds6

About 6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide

6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide (PubChem CID 53354399) has the molecular formula C31H29F3N4O and a molecular weight of 530.59 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide
PubChem CID53354399
Molecular FormulaC31H29F3N4O
Molecular Weight530.59 g/mol
Exact Mass530.23
IUPAC Name6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide
SMILESCc1c(NC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)cccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H29F3N4O/c1-22-27(24-10-13-26(14-11-24)31(32,33)34)8-5-9-28(22)36-30(39)25-12-15-29(35-20-25)38-18-16-37(17-19-38)21-23-6-3-2-4-7-23/h2-15,20H,16-19,21H2,1H3,(H,36,39)
InChIKeyWIWPAGWLTPTFAA-UHFFFAOYSA-N
XLogP6.65
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-methylsulfonylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide
CID 53354500
6-(4-benzylpiperazin-1-yl)-N-phenylpyridine-3-carboxamide
CID 109159539
[6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 91078707
N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 42857326
tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate
CID 158182406
N-(2,3-dimethylphenyl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 109159593
4-methyl-N-[6-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857364
N-[3-(4-cyanophenyl)-2-methylphenyl]-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 53354707
6-(4-acetylpiperazin-1-yl)-N-(2,3-dimethylphenyl)pyridine-3-carboxamide
CID 109155117
3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
CID 122028627
N-(2-methylphenyl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 109159582
6-(4-benzylpiperazin-1-yl)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109154403

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide (CID 53354399) is 6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide is Cc1c(NC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)cccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide?
The InChIKey is WIWPAGWLTPTFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O/c1-22-27(24-10-13-26(14-11-24)31(32,33)34)8-5-9-28(22)36-30(39)25-12-15-29(35-20-25)38-18-16-37(17-19-38)21-23-6-3-2-4-7-23/h2-15,20H,16-19,21H2,1H3,(H,36,39).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide?
6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide has a molecular weight of 530.59 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 53354399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).