4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid

C16H19F3N2O4 — CID 91475871

IUPAC4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
SMILESO=C(NCC1CCN(C(=O)O)CC1)c1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O4/c17-16(18,19)13(22)11-1-3-12(4-2-11)14(23)20-9-10-5-7-21(8-6-10)15(24)25/h1-4,10,13,22H,5-9H2,(H,20,23)(H,24,25)
InChIKeyMWEZLCJFUHVPDO-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.40
Rot. Bonds4

About 4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid

4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 91475871) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
PubChem CID91475871
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
SMILESO=C(NCC1CCN(C(=O)O)CC1)c1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O4/c17-16(18,19)13(22)11-1-3-12(4-2-11)14(23)20-9-10-5-7-21(8-6-10)15(24)25/h1-4,10,13,22H,5-9H2,(H,20,23)(H,24,25)
InChIKeyMWEZLCJFUHVPDO-UHFFFAOYSA-N
XLogP2.40
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
CID 91480032
4-[[[4-(2-hydroxypropan-2-yl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
CID 90981749
4-[[(6-oxo-1H-pyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid
CID 90818078
N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 16895340
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 108922184
4-hydroxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-4-yl]methyl]benzamide
CID 58933809
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
CID 108916564
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
CID 54926955
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
4-fluoro-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzamide
CID 121108538
tert-butyl N-[2-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916462

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid (CID 91475871) is 4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid is O=C(NCC1CCN(C(=O)O)CC1)c1ccc(C(O)C(F)(F)F)cc1.
What is the InChIKey of 4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is MWEZLCJFUHVPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c17-16(18,19)13(22)11-1-3-12(4-2-11)14(23)20-9-10-5-7-21(8-6-10)15(24)25/h1-4,10,13,22H,5-9H2,(H,20,23)(H,24,25).
What are the key properties of 4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid?
4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 360.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91475871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).