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

C28H27F3N6O — CID 3011407

IUPACN-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyrazine-2-carboxamide
SMILESCc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1cnccn1
InChIInChI=1S/C28H27F3N6O/c1-20-22(19-35-12-14-36(15-13-35)24-9-5-8-23(17-24)28(29,30)31)16-26(21-6-3-2-4-7-21)37(20)34-27(38)25-18-32-10-11-33-25/h2-11,16-18H,12-15,19H2,1H3,(H,34,38)
InChIKeyVROLXKMDQQZMIO-UHFFFAOYSA-N
MW520.56 g/mol
LogP4.98
Rot. Bonds6

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

N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyrazine-2-carboxamide (PubChem CID 3011407) has the molecular formula C28H27F3N6O and a molecular weight of 520.56 g/mol. Its IUPAC name is N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyrazine-2-carboxamide
PubChem CID3011407
Molecular FormulaC28H27F3N6O
Molecular Weight520.56 g/mol
Exact Mass520.22
IUPAC NameN-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyrazine-2-carboxamide
SMILESCc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1cnccn1
InChIInChI=1S/C28H27F3N6O/c1-20-22(19-35-12-14-36(15-13-35)24-9-5-8-23(17-24)28(29,30)31)16-26(21-6-3-2-4-7-21)37(20)34-27(38)25-18-32-10-11-33-25/h2-11,16-18H,12-15,19H2,1H3,(H,34,38)
InChIKeyVROLXKMDQQZMIO-UHFFFAOYSA-N
XLogP4.98
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]pyrazine-2-carboxamide?
The IUPAC name of N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyrazine-2-carboxamide (CID 3011407) is N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyrazine-2-carboxamide is Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1cnccn1.
What is the InChIKey of N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyrazine-2-carboxamide?
The InChIKey is VROLXKMDQQZMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O/c1-20-22(19-35-12-14-36(15-13-35)24-9-5-8-23(17-24)28(29,30)31)16-26(21-6-3-2-4-7-21)37(20)34-27(38)25-18-32-10-11-33-25/h2-11,16-18H,12-15,19H2,1H3,(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]pyrazine-2-carboxamide?
N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyrazine-2-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]pyrazine-2-carboxamide is sourced from PubChem (CID 3011407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).