N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide

C20H16F7NO2 — CID 139705820

IUPACN-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESC[C@@H](CC=O)N(Cc1ccc(F)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F7NO2/c1-12(6-7-29)28(11-13-2-4-17(21)5-3-13)18(30)14-8-15(19(22,23)24)10-16(9-14)20(25,26)27/h2-5,7-10,12H,6,11H2,1H3/t12-/m0/s1
InChIKeyJCJBZIJTQQHDDS-LBPRGKRZSA-N
MW435.34 g/mol
LogP5.48
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide

N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 139705820) has the molecular formula C20H16F7NO2 and a molecular weight of 435.34 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID139705820
Molecular FormulaC20H16F7NO2
Molecular Weight435.34 g/mol
Exact Mass435.11
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESC[C@@H](CC=O)N(Cc1ccc(F)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F7NO2/c1-12(6-7-29)28(11-13-2-4-17(21)5-3-13)18(30)14-8-15(19(22,23)24)10-16(9-14)20(25,26)27/h2-5,7-10,12H,6,11H2,1H3/t12-/m0/s1
InChIKeyJCJBZIJTQQHDDS-LBPRGKRZSA-N
XLogP5.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.34
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 4550323
N-[(2S)-2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 174876495
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate
CID 78878012
[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87540724
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4596122
N-[(4-fluorophenyl)methyl]-N,3,5-trimethylbenzamide
CID 78771211
(2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 161114173
[4-[[butan-2-yl-(3,4-dichlorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3952770
N-[(4-carbamoylphenyl)methyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide
CID 38371299
ethyl 4-[2-[(4-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674426
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525993
N-benzhydryl-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 42709331

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide (CID 139705820) is N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide is C[C@@H](CC=O)N(Cc1ccc(F)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is JCJBZIJTQQHDDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16F7NO2/c1-12(6-7-29)28(11-13-2-4-17(21)5-3-13)18(30)14-8-15(19(22,23)24)10-16(9-14)20(25,26)27/h2-5,7-10,12H,6,11H2,1H3/t12-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 435.34 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 139705820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).