4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide

C20H22F2N4O2 — CID 138806317

IUPAC4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide
SMILESCc1cccc(C)c1NC(=O)N1CCCN(C(=O)c2ncc(F)cc2F)CC1
InChIInChI=1S/C20H22F2N4O2/c1-13-5-3-6-14(2)17(13)24-20(28)26-8-4-7-25(9-10-26)19(27)18-16(22)11-15(21)12-23-18/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,24,28)
InChIKeyXHYKDNMYLYVSCU-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.36
Rot. Bonds2

About 4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide

4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 138806317) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID138806317
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide
SMILESCc1cccc(C)c1NC(=O)N1CCCN(C(=O)c2ncc(F)cc2F)CC1
InChIInChI=1S/C20H22F2N4O2/c1-13-5-3-6-14(2)17(13)24-20(28)26-8-4-7-25(9-10-26)19(27)18-16(22)11-15(21)12-23-18/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,24,28)
InChIKeyXHYKDNMYLYVSCU-UHFFFAOYSA-N
XLogP3.36
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-fluoro-6-methylphenyl)azetidine-1-carboxamide
CID 134177696
N-(2,6-dimethylphenyl)-4-[4-(pyridin-4-ylamino)benzoyl]piperazine-1-carboxamide
CID 23582885
4-benzhydryl-N-(2,4,6-trifluorophenyl)piperazine-1-carboxamide
CID 46100869
4-(3-chloro-4-methylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113111875
4-[(4-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113107875
(3-fluoro-5-methyl-2-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 146074837
4-(2-chlorophenyl)-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 23849763
N-(2,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide
CID 113110798
4-(4-methylphenyl)-N-(2,4,6-trifluorophenyl)piperazine-1-carboxamide
CID 70949261
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 125161781
2-(azepane-1-carbonyl)-N-(2,6-dimethylphenyl)pyridine-4-carboxamide
CID 109090735
2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 136533482

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide (CID 138806317) is 4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide is Cc1cccc(C)c1NC(=O)N1CCCN(C(=O)c2ncc(F)cc2F)CC1.
What is the InChIKey of 4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is XHYKDNMYLYVSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c1-13-5-3-6-14(2)17(13)24-20(28)26-8-4-7-25(9-10-26)19(27)18-16(22)11-15(21)12-23-18/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,24,28).
What are the key properties of 4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide?
4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 388.42 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 138806317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).