(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide

C16H20ClF3N2O — CID 97193200

IUPAC(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide
SMILESCN1CCCCC[C@@H]1C(=O)NCc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H20ClF3N2O/c1-22-8-4-2-3-5-14(22)15(23)21-10-11-9-12(16(18,19)20)6-7-13(11)17/h6-7,9,14H,2-5,8,10H2,1H3,(H,21,23)/t14-/m1/s1
InChIKeyKHJLDLDEOSIDGD-CQSZACIVSA-N
MW348.80 g/mol
LogP3.85
Rot. Bonds3

About (2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide

(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide (PubChem CID 97193200) has the molecular formula C16H20ClF3N2O and a molecular weight of 348.80 g/mol. Its IUPAC name is (2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide
PubChem CID97193200
Molecular FormulaC16H20ClF3N2O
Molecular Weight348.80 g/mol
Exact Mass348.12
IUPAC Name(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide
SMILESCN1CCCCC[C@@H]1C(=O)NCc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H20ClF3N2O/c1-22-8-4-2-3-5-14(22)15(23)21-10-11-9-12(16(18,19)20)6-7-13(11)17/h6-7,9,14H,2-5,8,10H2,1H3,(H,21,23)/t14-/m1/s1
InChIKeyKHJLDLDEOSIDGD-CQSZACIVSA-N
XLogP3.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Dnk 333
CID 9939040
Gsk-1482160
CID 23649427
N-[(E)-1-(4-Chloro-benzyl)-3-(2-oxo-azepan-3-ylcarbamoyl)-allyl]-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 10077113
N-[(E)-(R)-1-(4-Chloro-benzyl)-3-((R)-2-oxo-azepan-3-ylcarbamoyl)-allyl]-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 10099939
N-[(E,2S)-1-(3,4-dichlorophenyl)-5-oxo-5-[[(3R)-2-oxoazepan-3-yl]amino]pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 11734825
(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 9850372
N-{[1-(4-Chloro-benzyl)-pyrrolidin-3-ylcarbamoyl]-methyl}-3-trifluoromethyl-benzamide
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(2S,3R)-N'-[(3S)-1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 9915826
N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 9956260
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 15983441
N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801180
CCR2 antagonist 4
CID 44453327

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide?
The IUPAC name of (2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide (CID 97193200) is (2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide.
What is the SMILES notation for (2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide?
The canonical SMILES for (2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide is CN1CCCCC[C@@H]1C(=O)NCc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide?
The InChIKey is KHJLDLDEOSIDGD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20ClF3N2O/c1-22-8-4-2-3-5-14(22)15(23)21-10-11-9-12(16(18,19)20)6-7-13(11)17/h6-7,9,14H,2-5,8,10H2,1H3,(H,21,23)/t14-/m1/s1.
What are the key properties of (2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide?
(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide has a molecular weight of 348.80 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide is sourced from PubChem (CID 97193200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).