[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C22H30F3N3O3 — CID 25162566

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCC1CCCCC1NC(=O)C(C)OC(=O)C2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F
InChIInChI=1S/C22H30F3N3O3/c1-14-5-3-4-6-18(14)27-20(29)15(2)31-21(30)16-9-11-28(12-10-16)19-8-7-17(13-26-19)22(23,24)25/h7-8,13-16,18H,3-6,9-12H2,1-2H3,(H,27,29)
InChIKeyRVEDZZUDBQELOL-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.50
Rot. Bonds6

About [1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 25162566) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.50 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID25162566
Molecular FormulaC22H30F3N3O3
Molecular Weight441.50 g/mol
Exact Mass441.22
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCC1CCCCC1NC(=O)C(C)OC(=O)C2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F
InChIInChI=1S/C22H30F3N3O3/c1-14-5-3-4-6-18(14)27-20(29)15(2)31-21(30)16-9-11-28(12-10-16)19-8-7-17(13-26-19)22(23,24)25/h7-8,13-16,18H,3-6,9-12H2,1-2H3,(H,27,29)
InChIKeyRVEDZZUDBQELOL-UHFFFAOYSA-N
XLogP4.50
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity623

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3,3,3-trifluoro-2-[(5-methylpyridin-2-yl)amino]-N-pentanoylalaninate
CID 659845
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CID 118562402
(2R)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567531
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 4844627
[2-(4-Methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 9103834
[2-(Benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 9104642
2-Methoxy-N-(1-phenethyl-piperidin-4-yl)-N-pyridin-2-yl-acetamide
CID 14330359
[2-[(3-Chlorophenyl)methylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16278902
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16283720
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16285164
[2-[1-(4-Bromophenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
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[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 25162566) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is CC1CCCCC1NC(=O)C(C)OC(=O)C2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F.
What is the InChIKey of [1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is RVEDZZUDBQELOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O3/c1-14-5-3-4-6-18(14)27-20(29)15(2)31-21(30)16-9-11-28(12-10-16)19-8-7-17(13-26-19)22(23,24)25/h7-8,13-16,18H,3-6,9-12H2,1-2H3,(H,27,29).
What are the key properties of [1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 441.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 25162566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).