(6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide

C16H22F3N3O — CID 125012077

IUPAC(6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C)CCN(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H22F3N3O/c1-20-15(23)13-10-21(2)6-7-22(11-13)9-12-4-3-5-14(8-12)16(17,18)19/h3-5,8,13H,6-7,9-11H2,1-2H3,(H,20,23)/t13-/m1/s1
InChIKeyVUYGEVBLNGXRMR-CYBMUJFWSA-N
MW329.37 g/mol
LogP1.82
Rot. Bonds3

About (6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide

(6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide (PubChem CID 125012077) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is (6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide
PubChem CID125012077
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name(6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C)CCN(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H22F3N3O/c1-20-15(23)13-10-21(2)6-7-22(11-13)9-12-4-3-5-14(8-12)16(17,18)19/h3-5,8,13H,6-7,9-11H2,1-2H3,(H,20,23)/t13-/m1/s1
InChIKeyVUYGEVBLNGXRMR-CYBMUJFWSA-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

Analyze (6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide with MolForge

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Related Compounds

(6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide
CID 124976732
(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
CID 176929976
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 30980962
N-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methyl]azetidine-3-carboxamide
CID 176930423
N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide
CID 176930568
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
N-cyclopropyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 163345849
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 62512867
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905166

Frequently Asked Questions

What is the IUPAC name of (6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide (CID 125012077) is (6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide is CNC(=O)[C@@H]1CN(C)CCN(Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide?
The InChIKey is VUYGEVBLNGXRMR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-20-15(23)13-10-21(2)6-7-22(11-13)9-12-4-3-5-14(8-12)16(17,18)19/h3-5,8,13H,6-7,9-11H2,1-2H3,(H,20,23)/t13-/m1/s1.
What are the key properties of (6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide?
(6R)-N,1-dimethyl-4-[[3-(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 (6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 125012077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).