1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide

C15H25F2N3O2 — CID 110098458

IUPAC1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(C)CCN(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C15H25F2N3O2/c1-18-13(21)12-9-19(2)7-8-20(10-12)14(22)11-3-5-15(16,17)6-4-11/h11-12H,3-10H2,1-2H3,(H,18,21)
InChIKeyKNNKIVDGYQTDDE-UHFFFAOYSA-N
MW317.38 g/mol
LogP0.95
Rot. Bonds2

About 1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide

1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide (PubChem CID 110098458) has the molecular formula C15H25F2N3O2 and a molecular weight of 317.38 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide
PubChem CID110098458
Molecular FormulaC15H25F2N3O2
Molecular Weight317.38 g/mol
Exact Mass317.19
IUPAC Name1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(C)CCN(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C15H25F2N3O2/c1-18-13(21)12-9-19(2)7-8-20(10-12)14(22)11-3-5-15(16,17)6-4-11/h11-12H,3-10H2,1-2H3,(H,18,21)
InChIKeyKNNKIVDGYQTDDE-UHFFFAOYSA-N
XLogP0.95
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 124973963
(6R)-1-acetyl-4-(cyclopentanecarbonyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124995488
(6R)-1-cyclohexyl-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 124990516
1-(cyclopropanecarbonyl)-N-methylpiperidine-4-carboxamide
CID 60637060
(4,4-difluorocyclohexyl)-(3-methylpiperidin-1-yl)methanone
CID 91070510
(4,4-difluorocyclohexyl)-[3-ethyl-4-(methylamino)piperidin-1-yl]methanone
CID 114506510
3,3-difluoro-N-methylcyclopentane-1-carboxamide
CID 118333876
N,1-dimethylpiperidine-4-carboxamide;ethane
CID 156719814
(6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124993939
N,1-dimethyl-4-(5-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide
CID 110098408
4-[4-(methylcarbamoyl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 63784854
cyclobutyl-(4-methylpiperazin-1-yl)methanone;ethane
CID 176666855

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide (CID 110098458) is 1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide is CNC(=O)C1CN(C)CCN(C(=O)C2CCC(F)(F)CC2)C1.
What is the InChIKey of 1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide?
The InChIKey is KNNKIVDGYQTDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2N3O2/c1-18-13(21)12-9-19(2)7-8-20(10-12)14(22)11-3-5-15(16,17)6-4-11/h11-12H,3-10H2,1-2H3,(H,18,21).
What are the key properties of 1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide?
1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide has a molecular weight of 317.38 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexanecarbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 110098458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).