(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C20H25F3N4O2 — CID 11912400

IUPAC(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)N(C)CC#N
InChIInChI=1S/C20H25F3N4O2/c1-3-14-13-27(9-7-15(14)11-18(28)26(2)10-8-24)19(29)25-17-6-4-5-16(12-17)20(21,22)23/h4-6,12,14-15H,3,7,9-11,13H2,1-2H3,(H,25,29)/t14-,15-/m0/s1
InChIKeyHNFKQHOPLODCEB-GJZGRUSLSA-N
MW410.44 g/mol
LogP3.96
Rot. Bonds5

About (3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 11912400) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is (3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID11912400
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)N(C)CC#N
InChIInChI=1S/C20H25F3N4O2/c1-3-14-13-27(9-7-15(14)11-18(28)26(2)10-8-24)19(29)25-17-6-4-5-16(12-17)20(21,22)23/h4-6,12,14-15H,3,7,9-11,13H2,1-2H3,(H,25,29)/t14-,15-/m0/s1
InChIKeyHNFKQHOPLODCEB-GJZGRUSLSA-N
XLogP3.96
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of (3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 11912400) is (3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)N(C)CC#N.
What is the InChIKey of (3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is HNFKQHOPLODCEB-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-3-14-13-27(9-7-15(14)11-18(28)26(2)10-8-24)19(29)25-17-6-4-5-16(12-17)20(21,22)23/h4-6,12,14-15H,3,7,9-11,13H2,1-2H3,(H,25,29)/t14-,15-/m0/s1.
What are the key properties of (3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 410.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 11912400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).