(2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid

C18H21F3N2O3 — CID 174186239

IUPAC(2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid
SMILESCC1(N(C(=O)C(F)(F)F)C2CCN(C(=O)O)[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C18H21F3N2O3/c1-17(8-9-17)23(15(24)18(19,20)21)13-7-10-22(16(25)26)14(11-13)12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,25,26)/t13?,14-/m0/s1
InChIKeyAAZOPCHSVJCCBX-KZUDCZAMSA-N
MW370.37 g/mol
LogP3.81
Rot. Bonds3

About (2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid

(2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid (PubChem CID 174186239) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is (2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid
PubChem CID174186239
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name(2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid
SMILESCC1(N(C(=O)C(F)(F)F)C2CCN(C(=O)O)[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C18H21F3N2O3/c1-17(8-9-17)23(15(24)18(19,20)21)13-7-10-22(16(25)26)14(11-13)12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,25,26)/t13?,14-/m0/s1
InChIKeyAAZOPCHSVJCCBX-KZUDCZAMSA-N
XLogP3.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid?
The IUPAC name of (2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid (CID 174186239) is (2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid is CC1(N(C(=O)C(F)(F)F)C2CCN(C(=O)O)[C@H](c3ccccc3)C2)CC1.
What is the InChIKey of (2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid?
The InChIKey is AAZOPCHSVJCCBX-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-17(8-9-17)23(15(24)18(19,20)21)13-7-10-22(16(25)26)14(11-13)12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,25,26)/t13?,14-/m0/s1.
What are the key properties of (2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid?
(2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid has a molecular weight of 370.37 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 174186239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).