N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide

C31H28F6N4O — CID 11399132

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide
SMILESCN1CCN(Cc2nc3ccccc3c(-c3ccccc3)c2C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H28F6N4O/c1-40-11-13-41(14-12-40)19-26-28(27(21-7-3-2-4-8-21)24-9-5-6-10-25(24)39-26)29(42)38-18-20-15-22(30(32,33)34)17-23(16-20)31(35,36)37/h2-10,15-17H,11-14,18-19H2,1H3,(H,38,42)
InChIKeyHNQQZKOBGZCHJY-UHFFFAOYSA-N
MW586.58 g/mol
LogP6.62
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide (PubChem CID 11399132) has the molecular formula C31H28F6N4O and a molecular weight of 586.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide
PubChem CID11399132
Molecular FormulaC31H28F6N4O
Molecular Weight586.58 g/mol
Exact Mass586.22
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide
SMILESCN1CCN(Cc2nc3ccccc3c(-c3ccccc3)c2C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H28F6N4O/c1-40-11-13-41(14-12-40)19-26-28(27(21-7-3-2-4-8-21)24-9-5-6-10-25(24)39-26)29(42)38-18-20-15-22(30(32,33)34)17-23(16-20)31(35,36)37/h2-10,15-17H,11-14,18-19H2,1H3,(H,38,42)
InChIKeyHNQQZKOBGZCHJY-UHFFFAOYSA-N
XLogP6.62
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide (CID 11399132) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide is CN1CCN(Cc2nc3ccccc3c(-c3ccccc3)c2C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide?
The InChIKey is HNQQZKOBGZCHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N4O/c1-40-11-13-41(14-12-40)19-26-28(27(21-7-3-2-4-8-21)24-9-5-6-10-25(24)39-26)29(42)38-18-20-15-22(30(32,33)34)17-23(16-20)31(35,36)37/h2-10,15-17H,11-14,18-19H2,1H3,(H,38,42).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide has a molecular weight of 586.58 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxamide is sourced from PubChem (CID 11399132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).