N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide

C23H19F9N2O2 — CID 56643391

IUPACN-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide
SMILESO=C(NC1CCCCN(Cc2cccc(C(F)(F)F)c2)C1=O)c1cccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C23H19F9N2O2/c24-21(25,26)14-6-3-5-13(11-14)12-34-10-2-1-9-17(20(34)36)33-19(35)15-7-4-8-16(22(27,28)29)18(15)23(30,31)32/h3-8,11,17H,1-2,9-10,12H2,(H,33,35)
InChIKeyYWMRCOFVCYOWSO-UHFFFAOYSA-N
MW526.40 g/mol
LogP6.05
Rot. Bonds4

About N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide

N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide (PubChem CID 56643391) has the molecular formula C23H19F9N2O2 and a molecular weight of 526.40 g/mol. Its IUPAC name is N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide
PubChem CID56643391
Molecular FormulaC23H19F9N2O2
Molecular Weight526.40 g/mol
Exact Mass526.13
IUPAC NameN-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide
SMILESO=C(NC1CCCCN(Cc2cccc(C(F)(F)F)c2)C1=O)c1cccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C23H19F9N2O2/c24-21(25,26)14-6-3-5-13(11-14)12-34-10-2-1-9-17(20(34)36)33-19(35)15-7-4-8-16(22(27,28)29)18(15)23(30,31)32/h3-8,11,17H,1-2,9-10,12H2,(H,33,35)
InChIKeyYWMRCOFVCYOWSO-UHFFFAOYSA-N
XLogP6.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.40
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide
CID 56643370
N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide
CID 56643368
3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid
CID 122009220
N-[1-[(3-fluorophenyl)methyl]-2-oxoazepan-3-yl]-2-methoxybenzamide
CID 56643350
2-hydroxy-N-[1-[(3-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide
CID 167554743
[(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea
CID 177164679
N-cyclohexyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24791142
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 42593464
(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 97336760
(3S)-N-cyclopropyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 25374926
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide (CID 56643391) is N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide is O=C(NC1CCCCN(Cc2cccc(C(F)(F)F)c2)C1=O)c1cccc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide?
The InChIKey is YWMRCOFVCYOWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F9N2O2/c24-21(25,26)14-6-3-5-13(11-14)12-34-10-2-1-9-17(20(34)36)33-19(35)15-7-4-8-16(22(27,28)29)18(15)23(30,31)32/h3-8,11,17H,1-2,9-10,12H2,(H,33,35).
What are the key properties of N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide?
N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide has a molecular weight of 526.40 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 56643391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).