N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide

C18H29F3N4O — CID 92614007

IUPACN-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
SMILESCC(C)[C@H](CNC(=O)Cn1nc(C(F)(F)F)c2c1CCCCC2)N(C)C
InChIInChI=1S/C18H29F3N4O/c1-12(2)15(24(3)4)10-22-16(26)11-25-14-9-7-5-6-8-13(14)17(23-25)18(19,20)21/h12,15H,5-11H2,1-4H3,(H,22,26)/t15-/m0/s1
InChIKeyPFMIJYKYWITAJP-HNNXBMFYSA-N
MW374.45 g/mol
LogP2.87
Rot. Bonds6

About N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide

N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (PubChem CID 92614007) has the molecular formula C18H29F3N4O and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
PubChem CID92614007
Molecular FormulaC18H29F3N4O
Molecular Weight374.45 g/mol
Exact Mass374.23
IUPAC NameN-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
SMILESCC(C)[C@H](CNC(=O)Cn1nc(C(F)(F)F)c2c1CCCCC2)N(C)C
InChIInChI=1S/C18H29F3N4O/c1-12(2)15(24(3)4)10-22-16(26)11-25-14-9-7-5-6-8-13(14)17(23-25)18(19,20)21/h12,15H,5-11H2,1-4H3,(H,22,26)/t15-/m0/s1
InChIKeyPFMIJYKYWITAJP-HNNXBMFYSA-N
XLogP2.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 3136365
4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride
CID 19523661
methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 788041
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 19590870
propan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 788044
N-[(2R)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 29092458
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523810
N-[(2R)-2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 29092452
N-cycloheptyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527311
N-[(2-methyltriazol-4-yl)methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 136565212
N-[1-(4-chlorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 67203700
N-[(1-ethylpyrazol-3-yl)methyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523775

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The IUPAC name of N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (CID 92614007) is N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is CC(C)[C@H](CNC(=O)Cn1nc(C(F)(F)F)c2c1CCCCC2)N(C)C.
What is the InChIKey of N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The InChIKey is PFMIJYKYWITAJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29F3N4O/c1-12(2)15(24(3)4)10-22-16(26)11-25-14-9-7-5-6-8-13(14)17(23-25)18(19,20)21/h12,15H,5-11H2,1-4H3,(H,22,26)/t15-/m0/s1.
What are the key properties of N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide has a molecular weight of 374.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 92614007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).