3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid

C17H20F3N3O4 — CID 122009220

IUPAC3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H20F3N3O4/c18-17(19,20)12-4-1-3-11(9-12)10-23-8-2-5-13(15(23)26)22-16(27)21-7-6-14(24)25/h1,3-4,9,13H,2,5-8,10H2,(H,24,25)(H2,21,22,27)
InChIKeyYFWKQSXYLKAYQP-UHFFFAOYSA-N
MW387.36 g/mol
LogP1.97
Rot. Bonds6

About 3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid

3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid (PubChem CID 122009220) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is 3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid
PubChem CID122009220
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Name3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H20F3N3O4/c18-17(19,20)12-4-1-3-11(9-12)10-23-8-2-5-13(15(23)26)22-16(27)21-7-6-14(24)25/h1,3-4,9,13H,2,5-8,10H2,(H,24,25)(H2,21,22,27)
InChIKeyYFWKQSXYLKAYQP-UHFFFAOYSA-N
XLogP1.97
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide
CID 56643370
N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide
CID 56643391
N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide
CID 56643368
3-[(2-oxo-1-phenylpiperidin-3-yl)carbamoylamino]propanoic acid
CID 122002288
3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019476
3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid
CID 122013011
3-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoylamino]propanoic acid
CID 122008222
3-[4-(benzylamino)piperidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 146147993
6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 45222312
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 97336760
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid (CID 122009220) is 3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)NC1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid?
The InChIKey is YFWKQSXYLKAYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O4/c18-17(19,20)12-4-1-3-11(9-12)10-23-8-2-5-13(15(23)26)22-16(27)21-7-6-14(24)25/h1,3-4,9,13H,2,5-8,10H2,(H,24,25)(H2,21,22,27).
What are the key properties of 3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid?
3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid has a molecular weight of 387.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122009220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).