[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C24H28F3N3O3 — CID 16283720

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCC(C)N(CC1=CC=CC=C1)C(=O)COC(=O)C2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F
InChIInChI=1S/C24H28F3N3O3/c1-17(2)30(15-18-6-4-3-5-7-18)22(31)16-33-23(32)19-10-12-29(13-11-19)21-9-8-20(14-28-21)24(25,26)27/h3-9,14,17,19H,10-13,15-16H2,1-2H3
InChIKeyQRENLSMKAMMVRF-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.40
Rot. Bonds8

About [2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 16283720) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID16283720
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCC(C)N(CC1=CC=CC=C1)C(=O)COC(=O)C2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F
InChIInChI=1S/C24H28F3N3O3/c1-17(2)30(15-18-6-4-3-5-7-18)22(31)16-33-23(32)19-10-12-29(13-11-19)21-9-8-20(14-28-21)24(25,26)27/h3-9,14,17,19H,10-13,15-16H2,1-2H3
InChIKeyQRENLSMKAMMVRF-UHFFFAOYSA-N
XLogP4.40
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity645

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-Methoxy-1-(2-pyridin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 3233036
2-Methyl-9-(2-phenylethyl)-4-[3-(trifluoromethyl)pyridin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
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-Methyl-9-(2-phenylethyl)-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567606
4-(3-Fluoro-2-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567747
[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-(4-Fluoro-2-nitroanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16280028
(1-Oxo-1-phenylpropan-2-yl) 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16285159

Frequently Asked Questions

What is the IUPAC name of [2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 16283720) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is CC(C)N(CC1=CC=CC=C1)C(=O)COC(=O)C2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F.
What is the InChIKey of [2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is QRENLSMKAMMVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-17(2)30(15-18-6-4-3-5-7-18)22(31)16-33-23(32)19-10-12-29(13-11-19)21-9-8-20(14-28-21)24(25,26)27/h3-9,14,17,19H,10-13,15-16H2,1-2H3.
What are the key properties of [2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 463.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 16283720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).