(2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide

C16H22F3N3O — CID 126815726

IUPAC(2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
SMILESCc1c(CNC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(F)(F)F)cnn1C
InChIInChI=1S/C16H22F3N3O/c1-9-12(8-21-22(9)2)7-20-15(23)13-10-3-5-11(6-4-10)14(13)16(17,18)19/h8,10-11,13-14H,3-7H2,1-2H3,(H,20,23)/t10?,11?,13-,14-/m0/s1
InChIKeyGVWKUSDNVDSRRQ-OQSWDALSSA-N
MW329.37 g/mol
LogP2.96
Rot. Bonds3

About (2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide

(2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide (PubChem CID 126815726) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is (2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
PubChem CID126815726
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name(2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
SMILESCc1c(CNC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(F)(F)F)cnn1C
InChIInChI=1S/C16H22F3N3O/c1-9-12(8-21-22(9)2)7-20-15(23)13-10-3-5-11(6-4-10)14(13)16(17,18)19/h8,10-11,13-14H,3-7H2,1-2H3,(H,20,23)/t10?,11?,13-,14-/m0/s1
InChIKeyGVWKUSDNVDSRRQ-OQSWDALSSA-N
XLogP2.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 19620296
(1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51851294
(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 106047444
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine-2-carboxamide
CID 106047227
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106047326
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
CID 126816544
3-[(1,5-dimethylpyrazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 79596652
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 104931831
2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 106032423
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 106047340
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-pyrrolidin-3-ylacetamide
CID 106047419
(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propanamide
CID 124845276

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of (2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide (CID 126815726) is (2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide is Cc1c(CNC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(F)(F)F)cnn1C.
What is the InChIKey of (2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is GVWKUSDNVDSRRQ-OQSWDALSSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-9-12(8-21-22(9)2)7-20-15(23)13-10-3-5-11(6-4-10)14(13)16(17,18)19/h8,10-11,13-14H,3-7H2,1-2H3,(H,20,23)/t10?,11?,13-,14-/m0/s1.
What are the key properties of (2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
(2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 329.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 126815726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).