4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide

C27H23F3N2O3 — CID 53246296

IUPAC4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
SMILESCC(C)c1cc(C(F)(F)F)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1OCc1ccccc1
InChIInChI=1S/C27H23F3N2O3/c1-16(2)19-12-21(27(28,29)30)23(13-24(19)35-15-17-8-4-3-5-9-17)32-26(34)20-14-31-22-11-7-6-10-18(22)25(20)33/h3-14,16H,15H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyPGOQRZZAIWNQFM-UHFFFAOYSA-N
MW480.49 g/mol
LogP6.50
Rot. Bonds6

About 4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide

4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide (PubChem CID 53246296) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
PubChem CID53246296
Molecular FormulaC27H23F3N2O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
SMILESCC(C)c1cc(C(F)(F)F)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1OCc1ccccc1
InChIInChI=1S/C27H23F3N2O3/c1-16(2)19-12-21(27(28,29)30)23(13-24(19)35-15-17-8-4-3-5-9-17)32-26(34)20-14-31-22-11-7-6-10-18(22)25(20)33/h3-14,16H,15H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyPGOQRZZAIWNQFM-UHFFFAOYSA-N
XLogP6.50
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-N-(3-phenylmethoxyphenyl)-1H-quinoline-3-carboxamide
CID 137464807
N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 163549023
6-fluoro-4-oxo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
CID 53245935
[2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate
CID 66675011
methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 53246760
[4-(2-ethoxyphenyl)-3-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]methylcarbamic acid
CID 66676219
4-oxo-N-[[4-(phenylmethoxymethyl)phenyl]methyl]-1H-quinoline-3-carboxamide
CID 60553799
N-(5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 169084828
N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 130421660
[1-[4-tert-butyl-3-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] carbamate
CID 175115310
4-oxo-N'-(3,4,5-triethoxybenzoyl)-1H-quinoline-3-carbohydrazide
CID 55602361
N-(4-tert-butyl-2-ethyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 87461578

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide?
The IUPAC name of 4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide (CID 53246296) is 4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide.
What is the SMILES notation for 4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide?
The canonical SMILES for 4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide is CC(C)c1cc(C(F)(F)F)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1OCc1ccccc1.
What is the InChIKey of 4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide?
The InChIKey is PGOQRZZAIWNQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c1-16(2)19-12-21(27(28,29)30)23(13-24(19)35-15-17-8-4-3-5-9-17)32-26(34)20-14-31-22-11-7-6-10-18(22)25(20)33/h3-14,16H,15H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide?
4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide is sourced from PubChem (CID 53246296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).