(6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide

C16H22F3N3O — CID 124976732

IUPAC(6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C)CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H22F3N3O/c1-20-15(23)13-10-21(2)7-8-22(11-13)9-12-3-5-14(6-4-12)16(17,18)19/h3-6,13H,7-11H2,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyLHQLLUYNTCBIOL-ZDUSSCGKSA-N
MW329.37 g/mol
LogP1.82
Rot. Bonds3

About (6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide

(6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide (PubChem CID 124976732) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is (6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide
PubChem CID124976732
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name(6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C)CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H22F3N3O/c1-20-15(23)13-10-21(2)7-8-22(11-13)9-12-3-5-14(6-4-12)16(17,18)19/h3-6,13H,7-11H2,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyLHQLLUYNTCBIOL-ZDUSSCGKSA-N
XLogP1.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide
CID 125012077
N-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 49441141
(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
CID 176929976
(6R)-1-[(2-ethoxyphenyl)methyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 124991058
N,1-dimethyl-4-(quinolin-2-ylmethyl)-1,4-diazepane-6-carboxamide
CID 155983258
1-[(4-methoxyphenyl)methyl]-N-methylazetidine-3-carboxamide
CID 176930266
N,1-dimethyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepane-6-carboxamide
CID 110107450
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
2-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol
CID 45213559
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
1-benzyl-N-methylpiperidine-3-carboxamide
CID 43918327
(3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 57116775

Frequently Asked Questions

What is the IUPAC name of (6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide (CID 124976732) is (6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide is CNC(=O)[C@H]1CN(C)CCN(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide?
The InChIKey is LHQLLUYNTCBIOL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-20-15(23)13-10-21(2)7-8-22(11-13)9-12-3-5-14(6-4-12)16(17,18)19/h3-6,13H,7-11H2,1-2H3,(H,20,23)/t13-/m0/s1.
What are the key properties of (6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide?
(6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide has a molecular weight of 329.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124976732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).