methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate

C16H19F3N2O3 — CID 75440536

IUPACmethyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1CCCCCC1NC(=O)c1ncccc1C(F)(F)F
InChIInChI=1S/C16H19F3N2O3/c1-24-15(23)10-6-3-2-4-8-12(10)21-14(22)13-11(16(17,18)19)7-5-9-20-13/h5,7,9-10,12H,2-4,6,8H2,1H3,(H,21,22)
InChIKeySZFLOJSGPBCGRE-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.95
Rot. Bonds3

About methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate

methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate (PubChem CID 75440536) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate
PubChem CID75440536
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Namemethyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1CCCCCC1NC(=O)c1ncccc1C(F)(F)F
InChIInChI=1S/C16H19F3N2O3/c1-24-15(23)10-6-3-2-4-8-12(10)21-14(22)13-11(16(17,18)19)7-5-9-20-13/h5,7,9-10,12H,2-4,6,8H2,1H3,(H,21,22)
InChIKeySZFLOJSGPBCGRE-UHFFFAOYSA-N
XLogP2.95
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate
CID 97029827
trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate
CID 97053849
3-amino-N-(2-tert-butylcyclohexyl)pyridine-2-carboxamide
CID 104741168
methyl 2-[(2-methoxy-3-pyridinyl)carbamoylamino]cyclohexane-1-carboxylate
CID 71857049
(3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 134278304
N-(2-chlorocycloheptyl)-3-methylpyridine-2-carboxamide
CID 113395039
N-methoxymethanamine;3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 171925814
(3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 134607361
methoxymethanamine;3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 162621627
cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate
CID 97054105
cis-methyl (1R,2S)-2-[[2-(2-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 97028755
N-methyl-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine
CID 102634719

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate?
The IUPAC name of methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate (CID 75440536) is methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate?
The canonical SMILES for methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate is COC(=O)C1CCCCCC1NC(=O)c1ncccc1C(F)(F)F.
What is the InChIKey of methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate?
The InChIKey is SZFLOJSGPBCGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-24-15(23)10-6-3-2-4-8-12(10)21-14(22)13-11(16(17,18)19)7-5-9-20-13/h5,7,9-10,12H,2-4,6,8H2,1H3,(H,21,22).
What are the key properties of methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate?
methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate has a molecular weight of 344.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate is sourced from PubChem (CID 75440536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).