N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide

C33H31F6N5O3 — CID 16746145

IUPACN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4c[nH]c5cc(C(F)(F)F)ccc5c4=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H31F6N5O3/c1-3-43-10-12-44(13-11-43)18-21-6-8-23(16-26(21)33(37,38)39)41-30(46)20-5-4-19(2)27(14-20)42-31(47)25-17-40-28-15-22(32(34,35)36)7-9-24(28)29(25)45/h4-9,14-17H,3,10-13,18H2,1-2H3,(H,40,45)(H,41,46)(H,42,47)
InChIKeyWYUZMROWCYDDMT-UHFFFAOYSA-N
MW659.63 g/mol
LogP6.52
Rot. Bonds7

About N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 16746145) has the molecular formula C33H31F6N5O3 and a molecular weight of 659.63 g/mol. Its IUPAC name is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID16746145
Molecular FormulaC33H31F6N5O3
Molecular Weight659.63 g/mol
Exact Mass659.23
IUPAC NameN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4c[nH]c5cc(C(F)(F)F)ccc5c4=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H31F6N5O3/c1-3-43-10-12-44(13-11-43)18-21-6-8-23(16-26(21)33(37,38)39)41-30(46)20-5-4-19(2)27(14-20)42-31(47)25-17-40-28-15-22(32(34,35)36)7-9-24(28)29(25)45/h4-9,14-17H,3,10-13,18H2,1-2H3,(H,40,45)(H,41,46)(H,42,47)
InChIKeyWYUZMROWCYDDMT-UHFFFAOYSA-N
XLogP6.52
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.63
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 16746145) is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4c[nH]c5cc(C(F)(F)F)ccc5c4=O)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is WYUZMROWCYDDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F6N5O3/c1-3-43-10-12-44(13-11-43)18-21-6-8-23(16-26(21)33(37,38)39)41-30(46)20-5-4-19(2)27(14-20)42-31(47)25-17-40-28-15-22(32(34,35)36)7-9-24(28)29(25)45/h4-9,14-17H,3,10-13,18H2,1-2H3,(H,40,45)(H,41,46)(H,42,47).
What are the key properties of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide?
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 659.63 g/mol, XLogP of 6.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 16746145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).