4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid

C16H18ClF3N2O4 — CID 67074693

IUPAC4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid
SMILESC[C@H]1C(=O)N(CCCC(=O)O)CCN1c1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C16H18ClF3N2O4/c1-10-15(25)21(6-2-3-14(23)24)7-8-22(10)11-4-5-12(17)13(9-11)26-16(18,19)20/h4-5,9-10H,2-3,6-8H2,1H3,(H,23,24)/t10-/m0/s1
InChIKeyYWCFRFMMLBLBAY-JTQLQIEISA-N
MW394.78 g/mol
LogP3.14
Rot. Bonds6

About 4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid

4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid (PubChem CID 67074693) has the molecular formula C16H18ClF3N2O4 and a molecular weight of 394.78 g/mol. Its IUPAC name is 4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid
PubChem CID67074693
Molecular FormulaC16H18ClF3N2O4
Molecular Weight394.78 g/mol
Exact Mass394.09
IUPAC Name4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid
SMILESC[C@H]1C(=O)N(CCCC(=O)O)CCN1c1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C16H18ClF3N2O4/c1-10-15(25)21(6-2-3-14(23)24)7-8-22(10)11-4-5-12(17)13(9-11)26-16(18,19)20/h4-5,9-10H,2-3,6-8H2,1H3,(H,23,24)/t10-/m0/s1
InChIKeyYWCFRFMMLBLBAY-JTQLQIEISA-N
XLogP3.14
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.78
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1-(4-chloro-3-methoxyphenyl)piperidin-3-yl]cyclopropanecarboxamide
CID 53319608
N-[(3R)-1-(4-chloro-3-methoxyphenyl)piperidin-3-yl]cyclopropanecarboxamide
CID 53324875
N-[4-chloro-3-(difluoromethoxy)phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 122136418
1-[(4-Chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 13175256
Phenyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 19024348
2-Chloro-1-[(S)-4-(4-chloro-2-fluoro-5-methoxy-phenyl)-2-methyl-piperazin-1-yl]-ethanone
CID 57642767
(S)-4-(4-Chloro-3-trifluoromethoxy-phenyl)-1-[4-((S)-4-hydroxy-6-aza-spiro[2.5]oct-6-yl)-4-oxo-butyl]-3-methyl-piperazin-2-one
CID 58232145
(R)-4-(4-chloro-3-trifluoromethoxy-phenyl)-1-[4-((S)-4-hydroxy-6-aza-spiro[2.5]oct-6-yl)-4-oxo-butyl]-3-methyl-piperazin-2-one
CID 58232200
(S)-4-(4-Chloro-3-trifluoromethoxy-phenyl)-1-[3-((S)-4-hydroxy-6-aza-spiro[2.5]oct-6-yl)-propyl]-3-methyl-piperazin-2-one
CID 59159316
2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone
CID 60052363
(S)-2-(4-chloro-3-trifluoromethoxy-phenylamino)-propionic acid
CID 66782717
2-[4-Chloro-3-(trifluoromethoxy)anilino]propanoic acid
CID 66782718

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid?
The IUPAC name of 4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid (CID 67074693) is 4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid is C[C@H]1C(=O)N(CCCC(=O)O)CCN1c1ccc(Cl)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid?
The InChIKey is YWCFRFMMLBLBAY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18ClF3N2O4/c1-10-15(25)21(6-2-3-14(23)24)7-8-22(10)11-4-5-12(17)13(9-11)26-16(18,19)20/h4-5,9-10H,2-3,6-8H2,1H3,(H,23,24)/t10-/m0/s1.
What are the key properties of 4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid?
4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid has a molecular weight of 394.78 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid is sourced from PubChem (CID 67074693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).