1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one

C23H31F3N2O2 — CID 158023619

IUPAC1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1cc(CC(=O)CC2CCN(C(=O)[C@@H]3CCCC[C@H]3N)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H31F3N2O2/c1-15-10-17(12-18(11-15)23(24,25)26)14-19(29)13-16-6-8-28(9-7-16)22(30)20-4-2-3-5-21(20)27/h10-12,16,20-21H,2-9,13-14,27H2,1H3/t20-,21-/m1/s1
InChIKeyATQITIDZBQVAOS-NHCUHLMSSA-N
MW424.51 g/mol
LogP4.27
Rot. Bonds5

About 1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one

1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 158023619) has the molecular formula C23H31F3N2O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
PubChem CID158023619
Molecular FormulaC23H31F3N2O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1cc(CC(=O)CC2CCN(C(=O)[C@@H]3CCCC[C@H]3N)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H31F3N2O2/c1-15-10-17(12-18(11-15)23(24,25)26)14-19(29)13-16-6-8-28(9-7-16)22(30)20-4-2-3-5-21(20)27/h10-12,16,20-21H,2-9,13-14,27H2,1H3/t20-,21-/m1/s1
InChIKeyATQITIDZBQVAOS-NHCUHLMSSA-N
XLogP4.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one
CID 160671168
1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 152847646
2-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide
CID 51036090
2-[1-(2-aminocyclohexanecarbonyl)piperidin-4-yl]acetic acid
CID 79615083
2-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]acetamide
CID 51035887
2-[1-(2-aminocyclopentanecarbonyl)piperidin-4-yl]acetamide
CID 64822434
2-[1-[(1S,2S)-2-aminocycloheptanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 99849854
2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 51036694
(2-aminocyclopentyl)-(4-ethylpiperidin-1-yl)methanone
CID 64823610
1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 162070737
(2-aminocyclohexyl)-(4-hydroxypiperidin-1-yl)methanone
CID 62776127
1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one
CID 105081386

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one (CID 158023619) is 1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one is Cc1cc(CC(=O)CC2CCN(C(=O)[C@@H]3CCCC[C@H]3N)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is ATQITIDZBQVAOS-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H31F3N2O2/c1-15-10-17(12-18(11-15)23(24,25)26)14-19(29)13-16-6-8-28(9-7-16)22(30)20-4-2-3-5-21(20)27/h10-12,16,20-21H,2-9,13-14,27H2,1H3/t20-,21-/m1/s1.
What are the key properties of 1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?
1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 424.51 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 158023619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).