N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide

C17H30F3N3O — CID 124742724

IUPACN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(CC(F)(F)F)[C@@H](C)C1
InChIInChI=1S/C17H30F3N3O/c1-12-5-4-6-15(14(12)3)21-16(24)10-22-7-8-23(13(2)9-22)11-17(18,19)20/h12-15H,4-11H2,1-3H3,(H,21,24)/t12-,13+,14+,15+/m1/s1
InChIKeyYFBSKUZZDFKFHD-QPSCCSFWSA-N
MW349.44 g/mol
LogP2.50
Rot. Bonds4

About N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide (PubChem CID 124742724) has the molecular formula C17H30F3N3O and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
PubChem CID124742724
Molecular FormulaC17H30F3N3O
Molecular Weight349.44 g/mol
Exact Mass349.23
IUPAC NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(CC(F)(F)F)[C@@H](C)C1
InChIInChI=1S/C17H30F3N3O/c1-12-5-4-6-15(14(12)3)21-16(24)10-22-7-8-23(13(2)9-22)11-17(18,19)20/h12-15H,4-11H2,1-3H3,(H,21,24)/t12-,13+,14+,15+/m1/s1
InChIKeyYFBSKUZZDFKFHD-QPSCCSFWSA-N
XLogP2.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2-[3-(methylamino)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119905606
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 62063944
2-[2-(1-aminoethyl)morpholin-4-yl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 81497201
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 98750819
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 27150875
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 11932212
N-(2,3-dimethylcyclohexyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 45281380
N-(2,3-dimethylcyclohexyl)-2-[3-(sulfamoylmethyl)piperidin-1-yl]acetamide
CID 56805712
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 11932440
N-cyclopropyl-2-[4-[2-(cyclopropylamino)-2-oxoethyl]-3-methylpiperazin-1-yl]acetamide
CID 78860681
1-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441762

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide (CID 124742724) is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(CC(F)(F)F)[C@@H](C)C1.
What is the InChIKey of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
The InChIKey is YFBSKUZZDFKFHD-QPSCCSFWSA-N. The full InChI is InChI=1S/C17H30F3N3O/c1-12-5-4-6-15(14(12)3)21-16(24)10-22-7-8-23(13(2)9-22)11-17(18,19)20/h12-15H,4-11H2,1-3H3,(H,21,24)/t12-,13+,14+,15+/m1/s1.
What are the key properties of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide has a molecular weight of 349.44 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 124742724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).