(2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

C15H16F5NO3 — CID 166644106

IUPAC(2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CC(c2ccc(C(F)(F)F)cc2)CC[C@H]1COC(F)F
InChIInChI=1S/C15H16F5NO3/c16-13(17)24-8-12-6-3-10(7-21(12)14(22)23)9-1-4-11(5-2-9)15(18,19)20/h1-2,4-5,10,12-13H,3,6-8H2,(H,22,23)/t10?,12-/m0/s1
InChIKeyNLSXOPQFUZBDIF-KFJBMODSSA-N
MW353.29 g/mol
LogP4.17
Rot. Bonds4

About (2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

(2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 166644106) has the molecular formula C15H16F5NO3 and a molecular weight of 353.29 g/mol. Its IUPAC name is (2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
PubChem CID166644106
Molecular FormulaC15H16F5NO3
Molecular Weight353.29 g/mol
Exact Mass353.11
IUPAC Name(2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CC(c2ccc(C(F)(F)F)cc2)CC[C@H]1COC(F)F
InChIInChI=1S/C15H16F5NO3/c16-13(17)24-8-12-6-3-10(7-21(12)14(22)23)9-1-4-11(5-2-9)15(18,19)20/h1-2,4-5,10,12-13H,3,6-8H2,(H,22,23)/t10?,12-/m0/s1
InChIKeyNLSXOPQFUZBDIF-KFJBMODSSA-N
XLogP4.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole
CID 156774448
4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 146295368
4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 146295336
tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 156774478
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156774761
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide
CID 166644274
1-ethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 57299449
methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate
CID 156773944
(2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 166644286
(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
CID 175140699
(2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 141207575
6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide
CID 146298319

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (CID 166644106) is (2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is O=C(O)N1CC(c2ccc(C(F)(F)F)cc2)CC[C@H]1COC(F)F.
What is the InChIKey of (2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is NLSXOPQFUZBDIF-KFJBMODSSA-N. The full InChI is InChI=1S/C15H16F5NO3/c16-13(17)24-8-12-6-3-10(7-21(12)14(22)23)9-1-4-11(5-2-9)15(18,19)20/h1-2,4-5,10,12-13H,3,6-8H2,(H,22,23)/t10?,12-/m0/s1.
What are the key properties of (2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
(2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 353.29 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 166644106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).