[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate

C15H17F5N4O3 — CID 169123878

IUPAC[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate
SMILESCc1c(C(F)(F)F)cnc(N2CCCC(F)(F)CC2)c1C(=O)NOC(N)=O
InChIInChI=1S/C15H17F5N4O3/c1-8-9(15(18,19)20)7-22-11(10(8)12(25)23-27-13(21)26)24-5-2-3-14(16,17)4-6-24/h7H,2-6H2,1H3,(H2,21,26)(H,23,25)
InChIKeyJEMJIMZWDUJXJB-UHFFFAOYSA-N
MW396.32 g/mol
LogP2.77
Rot. Bonds2

About [[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate

[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate (PubChem CID 169123878) has the molecular formula C15H17F5N4O3 and a molecular weight of 396.32 g/mol. Its IUPAC name is [[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate.

Molecular Properties

Compound Name[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate
PubChem CID169123878
Molecular FormulaC15H17F5N4O3
Molecular Weight396.32 g/mol
Exact Mass396.12
IUPAC Name[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate
SMILESCc1c(C(F)(F)F)cnc(N2CCCC(F)(F)CC2)c1C(=O)NOC(N)=O
InChIInChI=1S/C15H17F5N4O3/c1-8-9(15(18,19)20)7-22-11(10(8)12(25)23-27-13(21)26)24-5-2-3-14(16,17)4-6-24/h7H,2-6H2,1H3,(H2,21,26)(H,23,25)
InChIKeyJEMJIMZWDUJXJB-UHFFFAOYSA-N
XLogP2.77
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169124186
methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate
CID 169124268
2-(4,4-difluoroazepan-1-yl)-5-(fluoromethyl)-4-methylpyridine-3-carboxamide
CID 176694729
2-(4,4-difluoroazepan-1-yl)-5-(3,3-difluoroazetidin-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169124720
2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169123805
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 176694485
5-cyano-2-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-4-methylpyridine-3-carboxamide;ethane;molecular hydrogen
CID 169123770
5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid
CID 169123746
4-methyl-5-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 169123909
2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 169124374
1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone
CID 176694344

Frequently Asked Questions

What is the IUPAC name of [[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate?
The IUPAC name of [[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate (CID 169123878) is [[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate.
What is the SMILES notation for [[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate?
The canonical SMILES for [[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate is Cc1c(C(F)(F)F)cnc(N2CCCC(F)(F)CC2)c1C(=O)NOC(N)=O.
What is the InChIKey of [[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate?
The InChIKey is JEMJIMZWDUJXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F5N4O3/c1-8-9(15(18,19)20)7-22-11(10(8)12(25)23-27-13(21)26)24-5-2-3-14(16,17)4-6-24/h7H,2-6H2,1H3,(H2,21,26)(H,23,25).
What are the key properties of [[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate?
[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate has a molecular weight of 396.32 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate is sourced from PubChem (CID 169123878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).