N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide

C29H28F3N5O — CID 6479837

IUPACN-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
SMILESCc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1
InChIInChI=1S/C29H28F3N5O/c1-21-24(20-35-14-16-36(17-15-35)26-9-5-8-25(19-26)29(30,31)32)18-27(22-6-3-2-4-7-22)37(21)34-28(38)23-10-12-33-13-11-23/h2-13,18-19H,14-17,20H2,1H3,(H,34,38)
InChIKeyPRXZOPNJRFEGRH-UHFFFAOYSA-N
MW519.57 g/mol
LogP5.58
Rot. Bonds6

About N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide

N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide (PubChem CID 6479837) has the molecular formula C29H28F3N5O and a molecular weight of 519.57 g/mol. Its IUPAC name is N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
PubChem CID6479837
Molecular FormulaC29H28F3N5O
Molecular Weight519.57 g/mol
Exact Mass519.22
IUPAC NameN-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
SMILESCc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1
InChIInChI=1S/C29H28F3N5O/c1-21-24(20-35-14-16-36(17-15-35)26-9-5-8-25(19-26)29(30,31)32)18-27(22-6-3-2-4-7-22)37(21)34-28(38)23-10-12-33-13-11-23/h2-13,18-19H,14-17,20H2,1H3,(H,34,38)
InChIKeyPRXZOPNJRFEGRH-UHFFFAOYSA-N
XLogP5.58
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Di-2-pyridyl ketone benzoylhydrazone
CID 688285
Pyridine-4-carbohydrazide, N2-(1-phenylpyrrol-2-yl)methylene-
CID 9579993
N'-{[1-(2,6-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}isonicotinohydrazide
CID 5345104
N'-{[2,5-dimethyl-1-(2-methylphenyl)-1H-pyrrol-3-yl]methylene}isonicotinohydrazide
CID 5345302
N'-{[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene}isonicotinohydrazide
CID 5345308
N'-{[1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}isonicotinohydrazide
CID 5345314
N-benzyl-3-[(4-methyl-3-pyridin-4-yl-1H-pyrazol-5-yl)methylamino]benzamide
CID 11502159
N-benzyl-3-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methylamino]benzamide
CID 11617898
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-3-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355774
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-2-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356158
N'-{(E)-[1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}pyridine-4-carbohydrazide
CID 5345146
N'-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methylene}isonicotinohydrazide
CID 135401336

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide (CID 6479837) is N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide is Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1.
What is the InChIKey of N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?
The InChIKey is PRXZOPNJRFEGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O/c1-21-24(20-35-14-16-36(17-15-35)26-9-5-8-25(19-26)29(30,31)32)18-27(22-6-3-2-4-7-22)37(21)34-28(38)23-10-12-33-13-11-23/h2-13,18-19H,14-17,20H2,1H3,(H,34,38).
What are the key properties of N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?
N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide has a molecular weight of 519.57 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 6479837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).