butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid

C29H36F3N2O4PS — CID 143625238

IUPACbutane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid
SMILESCCCC.O=C1C(CO)NCCN1c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1.OP
InChIInChI=1S/C25H23F3N2O3S.C4H10.H3OP/c26-25(27,28)21-13-18(30-12-11-29-22(15-31)24(30)32)9-10-23(21)34-20-8-4-7-19(14-20)33-16-17-5-2-1-3-6-17;1-3-4-2;1-2/h1-10,13-14,22,29,31H,11-12,15-16H2;3-4H2,1-2H3;1H,2H2
InChIKeyBKEVFWMVPJGNJV-UHFFFAOYSA-N
MW596.65 g/mol
LogP6.31
Rot. Bonds8

About butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid

butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid (PubChem CID 143625238) has the molecular formula C29H36F3N2O4PS and a molecular weight of 596.65 g/mol. Its IUPAC name is butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid.

Molecular Properties

Compound Namebutane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid
PubChem CID143625238
Molecular FormulaC29H36F3N2O4PS
Molecular Weight596.65 g/mol
Exact Mass596.21
IUPAC Namebutane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid
SMILESCCCC.O=C1C(CO)NCCN1c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1.OP
InChIInChI=1S/C25H23F3N2O3S.C4H10.H3OP/c26-25(27,28)21-13-18(30-12-11-29-22(15-31)24(30)32)9-10-23(21)34-20-8-4-7-19(14-20)33-16-17-5-2-1-3-6-17;1-3-4-2;1-2/h1-10,13-14,22,29,31H,11-12,15-16H2;3-4H2,1-2H3;1H,2H2
InChIKeyBKEVFWMVPJGNJV-UHFFFAOYSA-N
XLogP6.31
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
CID 143625256
2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
CID 25016466
(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
(3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid
CID 25018766
(4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid
CID 25018508
(3R)-3-amino-1-(3-phenylmethoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 135389134
1-[(3-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3676812
tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxo-4-(3-phenylmethoxyphenyl)morpholin-2-yl]acetate
CID 58290450
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-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperazine
CID 4209262
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 4213882

Frequently Asked Questions

What is the IUPAC name of butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid?
The IUPAC name of butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid (CID 143625238) is butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid.
What is the SMILES notation for butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid?
The canonical SMILES for butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid is CCCC.O=C1C(CO)NCCN1c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1.OP.
What is the InChIKey of butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid?
The InChIKey is BKEVFWMVPJGNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S.C4H10.H3OP/c26-25(27,28)21-13-18(30-12-11-29-22(15-31)24(30)32)9-10-23(21)34-20-8-4-7-19(14-20)33-16-17-5-2-1-3-6-17;1-3-4-2;1-2/h1-10,13-14,22,29,31H,11-12,15-16H2;3-4H2,1-2H3;1H,2H2.
What are the key properties of butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid?
butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid has a molecular weight of 596.65 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid is sourced from PubChem (CID 143625238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).