2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

C25H21F3N2O3S2 — CID 134201933

IUPAC2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESO=S(=O)(CCC(OCc1ccccc1)c1ccccc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H21F3N2O3S2/c26-25(27,28)23-16-20(22-12-7-14-34-22)29-24(30-23)35(31,32)15-13-21(19-10-5-2-6-11-19)33-17-18-8-3-1-4-9-18/h1-12,14,16,21H,13,15,17H2
InChIKeyUPBSNEMFGHYCCF-UHFFFAOYSA-N
MW518.58 g/mol
LogP6.35
Rot. Bonds9

About 2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 134201933) has the molecular formula C25H21F3N2O3S2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
PubChem CID134201933
Molecular FormulaC25H21F3N2O3S2
Molecular Weight518.58 g/mol
Exact Mass518.09
IUPAC Name2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESO=S(=O)(CCC(OCc1ccccc1)c1ccccc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H21F3N2O3S2/c26-25(27,28)23-16-20(22-12-7-14-34-22)29-24(30-23)35(31,32)15-13-21(19-10-5-2-6-11-19)33-17-18-8-3-1-4-9-18/h1-12,14,16,21H,13,15,17H2
InChIKeyUPBSNEMFGHYCCF-UHFFFAOYSA-N
XLogP6.35
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-Phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201967
2-(3-Phenyl-3-phenylmethoxypropyl)sulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201925
2-[(4-Iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
CID 72722785
2-[(4-Phenylphenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 137636858
3-Phenylpropyl 2-{[4-(thiophen-2-YL)-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}acetate
CID 6620922
2-[(3-Methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201848
2-Benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201965
2-[(3,5-Difluorophenyl)methylsulfonyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201980
2-[(4-Methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201920
2-[(4-Fluorophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
CID 10025472
2-{[(4-Methoxyphenyl)methyl]sulfanyl}-4-(thiophen-2-YL)-6-(trifluoromethyl)pyrimidine
CID 24217992
2-(3-Phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 145444983

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (CID 134201933) is 2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is O=S(=O)(CCC(OCc1ccccc1)c1ccccc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is UPBSNEMFGHYCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S2/c26-25(27,28)23-16-20(22-12-7-14-34-22)29-24(30-23)35(31,32)15-13-21(19-10-5-2-6-11-19)33-17-18-8-3-1-4-9-18/h1-12,14,16,21H,13,15,17H2.
What are the key properties of 2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 518.58 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 134201933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).