4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid

C22H23F3N2O3 — CID 22240549

IUPAC4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESO=C(CC1(c2ccccc2)CCN(C(=O)O)CC1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)18-8-6-16(7-9-18)15-26-19(28)14-21(17-4-2-1-3-5-17)10-12-27(13-11-21)20(29)30/h1-9H,10-15H2,(H,26,28)(H,29,30)
InChIKeyVDQXMQXAGWCKTJ-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.42
Rot. Bonds5

About 4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid

4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 22240549) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid
PubChem CID22240549
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESO=C(CC1(c2ccccc2)CCN(C(=O)O)CC1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)18-8-6-16(7-9-18)15-26-19(28)14-21(17-4-2-1-3-5-17)10-12-27(13-11-21)20(29)30/h1-9H,10-15H2,(H,26,28)(H,29,30)
InChIKeyVDQXMQXAGWCKTJ-UHFFFAOYSA-N
XLogP4.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 59336949
N-[(2S)-3-hydroxy-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1-phenylcyclopropane-1-carboxamide
CID 6723024
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
3-methoxycarbonyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylic acid
CID 146425975
4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylic acid
CID 22240743
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600706
1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea
CID 42572867
N-[(4-phenyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 71806730
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 91386176
benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600745
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid (CID 22240549) is 4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid is O=C(CC1(c2ccccc2)CCN(C(=O)O)CC1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is VDQXMQXAGWCKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c23-22(24,25)18-8-6-16(7-9-18)15-26-19(28)14-21(17-4-2-1-3-5-17)10-12-27(13-11-21)20(29)30/h1-9H,10-15H2,(H,26,28)(H,29,30).
What are the key properties of 4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid?
4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 420.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 22240549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).