N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide

C16H23F3N4O — CID 166280764

IUPACN-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide
SMILESCn1nc2c(c1NC(=O)N1CCCCCC1C(F)(F)F)CCCC2
InChIInChI=1S/C16H23F3N4O/c1-22-14(11-7-4-5-8-12(11)21-22)20-15(24)23-10-6-2-3-9-13(23)16(17,18)19/h13H,2-10H2,1H3,(H,20,24)
InChIKeyMOVUSYGYXXHIDR-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.64
Rot. Bonds1

About N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide

N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide (PubChem CID 166280764) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide
PubChem CID166280764
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC NameN-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide
SMILESCn1nc2c(c1NC(=O)N1CCCCCC1C(F)(F)F)CCCC2
InChIInChI=1S/C16H23F3N4O/c1-22-14(11-7-4-5-8-12(11)21-22)20-15(24)23-10-6-2-3-9-13(23)16(17,18)19/h13H,2-10H2,1H3,(H,20,24)
InChIKeyMOVUSYGYXXHIDR-UHFFFAOYSA-N
XLogP3.64
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 122133050
1-[2-Cyclobutyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
CID 169169504
3-[4-Cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea
CID 169169560
1-(3,3-Difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea
CID 169169576
1-[1-Cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea
CID 169169652
1-[2-Cyclobutyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 169169659
3-[4-Cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
CID 169169879
1-(4-Cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)-3-(3,3-difluorocyclobutyl)urea
CID 170135212
1-[1-Cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea
CID 170136806
1-[4-Cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-propan-2-ylurea
CID 172633729
3-[4-Cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(3,3-difluorocyclobutyl)-1-methylurea
CID 172633751
1-[5-(3,3-Difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 172633811

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide?
The IUPAC name of N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide (CID 166280764) is N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide.
What is the SMILES notation for N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide?
The canonical SMILES for N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide is Cn1nc2c(c1NC(=O)N1CCCCCC1C(F)(F)F)CCCC2.
What is the InChIKey of N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide?
The InChIKey is MOVUSYGYXXHIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O/c1-22-14(11-7-4-5-8-12(11)21-22)20-15(24)23-10-6-2-3-9-13(23)16(17,18)19/h13H,2-10H2,1H3,(H,20,24).
What are the key properties of N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide?
N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide has a molecular weight of 344.38 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(trifluoromethyl)azepane-1-carboxamide is sourced from PubChem (CID 166280764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).