2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid

C27H25F3N2O4S — CID 25016466

IUPAC2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)NCCN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C27H25F3N2O4S/c1-26(16-24(33)34)25(35)32(13-12-31-26)19-10-11-23(22(14-19)27(28,29)30)37-21-9-5-8-20(15-21)36-17-18-6-3-2-4-7-18/h2-11,14-15,31H,12-13,16-17H2,1H3,(H,33,34)/t26-/m0/s1
InChIKeyYVOPDKFROAAXBY-SANMLTNESA-N
MW530.57 g/mol
LogP5.61
Rot. Bonds8

About 2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid

2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid (PubChem CID 25016466) has the molecular formula C27H25F3N2O4S and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
PubChem CID25016466
Molecular FormulaC27H25F3N2O4S
Molecular Weight530.57 g/mol
Exact Mass530.15
IUPAC Name2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)NCCN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C27H25F3N2O4S/c1-26(16-24(33)34)25(35)32(13-12-31-26)19-10-11-23(22(14-19)27(28,29)30)37-21-9-5-8-20(15-21)36-17-18-6-3-2-4-7-18/h2-11,14-15,31H,12-13,16-17H2,1H3,(H,33,34)/t26-/m0/s1
InChIKeyYVOPDKFROAAXBY-SANMLTNESA-N
XLogP5.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid with MolForge

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Related Compounds

2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
CID 143625256
butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid
CID 143625238
(3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid
CID 25018766
(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propanoic acid
CID 25018765
(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid
CID 25019023
(4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid
CID 25018508
tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 58014084
1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone
CID 58014066
4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 67852873
2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride
CID 87260314
tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxo-4-(3-phenylmethoxyphenyl)morpholin-2-yl]acetate
CID 58290450
1-[(3-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3676812

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid (CID 25016466) is 2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid is C[C@@]1(CC(=O)O)NCCN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid?
The InChIKey is YVOPDKFROAAXBY-SANMLTNESA-N. The full InChI is InChI=1S/C27H25F3N2O4S/c1-26(16-24(33)34)25(35)32(13-12-31-26)19-10-11-23(22(14-19)27(28,29)30)37-21-9-5-8-20(15-21)36-17-18-6-3-2-4-7-18/h2-11,14-15,31H,12-13,16-17H2,1H3,(H,33,34)/t26-/m0/s1.
What are the key properties of 2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid?
2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid has a molecular weight of 530.57 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 25016466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).