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

C29H28F3N5O — CID 141224306

IUPAC2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide
SMILESCc1[nH]c(-c2ccccc2)c(-c2cc(C(N)=O)ccn2)c1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H28F3N5O/c1-19-24(18-36-12-14-37(15-13-36)23-9-5-8-22(17-23)29(30,31)32)26(25-16-21(28(33)38)10-11-34-25)27(35-19)20-6-3-2-4-7-20/h2-11,16-17,35H,12-15,18H2,1H3,(H2,33,38)
InChIKeyNARYWVMPISTSCQ-UHFFFAOYSA-N
MW519.57 g/mol
LogP5.49
Rot. Bonds6

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

2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide (PubChem CID 141224306) has the molecular formula C29H28F3N5O and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide
PubChem CID141224306
Molecular FormulaC29H28F3N5O
Molecular Weight519.57 g/mol
Exact Mass519.22
IUPAC Name2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide
SMILESCc1[nH]c(-c2ccccc2)c(-c2cc(C(N)=O)ccn2)c1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H28F3N5O/c1-19-24(18-36-12-14-37(15-13-36)23-9-5-8-22(17-23)29(30,31)32)26(25-16-21(28(33)38)10-11-34-25)27(35-19)20-6-3-2-4-7-20/h2-11,16-17,35H,12-15,18H2,1H3,(H2,33,38)
InChIKeyNARYWVMPISTSCQ-UHFFFAOYSA-N
XLogP5.49
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
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1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 10322750
N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
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2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide?
The IUPAC name of 2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide (CID 141224306) is 2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide is Cc1[nH]c(-c2ccccc2)c(-c2cc(C(N)=O)ccn2)c1CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide?
The InChIKey is NARYWVMPISTSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O/c1-19-24(18-36-12-14-37(15-13-36)23-9-5-8-22(17-23)29(30,31)32)26(25-16-21(28(33)38)10-11-34-25)27(35-19)20-6-3-2-4-7-20/h2-11,16-17,35H,12-15,18H2,1H3,(H2,33,38).
What are the key properties of 2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide?
2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide has a molecular weight of 519.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 141224306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).