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

C29H28F3N5O — CID 53318690

IUPACN-[2-methyl-5-phenyl-3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
SMILESCc1c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1
InChIInChI=1S/C29H28F3N5O/c1-21-24(20-35-15-17-36(18-16-35)26-9-7-25(8-10-26)29(30,31)32)19-27(22-5-3-2-4-6-22)37(21)34-28(38)23-11-13-33-14-12-23/h2-14,19H,15-18,20H2,1H3,(H,34,38)
InChIKeyMVKIRPRKXWSIBF-UHFFFAOYSA-N
MW519.57 g/mol
LogP5.58
Rot. Bonds6

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

N-[2-methyl-5-phenyl-3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide (PubChem CID 53318690) 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-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-phenyl-3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
PubChem CID53318690
Molecular FormulaC29H28F3N5O
Molecular Weight519.57 g/mol
Exact Mass519.22
IUPAC NameN-[2-methyl-5-phenyl-3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
SMILESCc1c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1
InChIInChI=1S/C29H28F3N5O/c1-21-24(20-35-15-17-36(18-16-35)26-9-7-25(8-10-26)29(30,31)32)19-27(22-5-3-2-4-6-22)37(21)34-28(38)23-11-13-33-14-12-23/h2-14,19H,15-18,20H2,1H3,(H,34,38)
InChIKeyMVKIRPRKXWSIBF-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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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-phenyl-3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-[2-methyl-5-phenyl-3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide (CID 53318690) is N-[2-methyl-5-phenyl-3-[[4-[4-(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-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-methyl-5-phenyl-3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide is Cc1c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1.
What is the InChIKey of N-[2-methyl-5-phenyl-3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?
The InChIKey is MVKIRPRKXWSIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O/c1-21-24(20-35-15-17-36(18-16-35)26-9-7-25(8-10-26)29(30,31)32)19-27(22-5-3-2-4-6-22)37(21)34-28(38)23-11-13-33-14-12-23/h2-14,19H,15-18,20H2,1H3,(H,34,38).
What are the key properties of N-[2-methyl-5-phenyl-3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?
N-[2-methyl-5-phenyl-3-[[4-[4-(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-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 53318690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).