4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide

C16H18F3N3O2 — CID 99700467

IUPAC4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
SMILESCOc1ccc([C@H](NC(=O)N2CCC(C#N)CC2)C(F)(F)F)cc1
InChIInChI=1S/C16H18F3N3O2/c1-24-13-4-2-12(3-5-13)14(16(17,18)19)21-15(23)22-8-6-11(10-20)7-9-22/h2-5,11,14H,6-9H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyODVIACKFVTYZNP-AWEZNQCLSA-N
MW341.33 g/mol
LogP3.24
Rot. Bonds3

About 4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide

4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide (PubChem CID 99700467) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
PubChem CID99700467
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
SMILESCOc1ccc([C@H](NC(=O)N2CCC(C#N)CC2)C(F)(F)F)cc1
InChIInChI=1S/C16H18F3N3O2/c1-24-13-4-2-12(3-5-13)14(16(17,18)19)21-15(23)22-8-6-11(10-20)7-9-22/h2-5,11,14H,6-9H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyODVIACKFVTYZNP-AWEZNQCLSA-N
XLogP3.24
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-N-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]piperidine-1-carboxamide
CID 94871502
4-cyano-N-[2-(4-methoxyphenyl)phenyl]piperidine-1-carboxamide
CID 72900546
5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 75518874
N-[(1R)-1-(4-bromophenyl)ethyl]-4-cyanopiperidine-1-carboxamide
CID 95154756
(3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 100693227
4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide
CID 95284112
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818
1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carbonitrile
CID 49063748
N-(4-cyanocyclohexyl)-4-methoxybenzamide
CID 115270168
1-(3-methoxythiophene-2-carbonyl)piperidine-4-carbonitrile
CID 78945788
4-cyano-N-methylpiperidine-1-carboxamide
CID 78942309
tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate
CID 163259819

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide (CID 99700467) is 4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide is COc1ccc([C@H](NC(=O)N2CCC(C#N)CC2)C(F)(F)F)cc1.
What is the InChIKey of 4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide?
The InChIKey is ODVIACKFVTYZNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-24-13-4-2-12(3-5-13)14(16(17,18)19)21-15(23)22-8-6-11(10-20)7-9-22/h2-5,11,14H,6-9H2,1H3,(H,21,23)/t14-/m0/s1.
What are the key properties of 4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide?
4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide has a molecular weight of 341.33 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 99700467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).