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

C25H23F3N2O3S — CID 143625239

IUPAC3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one
SMILESO=C1C(CO)NCCN1c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O3S/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/h1-10,13-14,22,29,31H,11-12,15-16H2
InChIKeyOMBQTTWLTZXTTQ-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.73
Rot. Bonds7

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

3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one (PubChem CID 143625239) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one
PubChem CID143625239
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one
SMILESO=C1C(CO)NCCN1c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O3S/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/h1-10,13-14,22,29,31H,11-12,15-16H2
InChIKeyOMBQTTWLTZXTTQ-UHFFFAOYSA-N
XLogP4.73
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one?
The IUPAC name of 3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one (CID 143625239) is 3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one?
The canonical SMILES for 3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one is O=C1C(CO)NCCN1c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1.
What is the InChIKey of 3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one?
The InChIKey is OMBQTTWLTZXTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/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/h1-10,13-14,22,29,31H,11-12,15-16H2.
What are the key properties of 3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one?
3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one has a molecular weight of 488.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one is sourced from PubChem (CID 143625239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).