2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol

C27H30F3N3OS — CID 10278714

IUPAC2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol
SMILESCC(C)c1ccccc1Sc1ccc(-c2cc(N3CCC(CCO)CC3)ncn2)cc1C(F)(F)F
InChIInChI=1S/C27H30F3N3OS/c1-18(2)21-5-3-4-6-24(21)35-25-8-7-20(15-22(25)27(28,29)30)23-16-26(32-17-31-23)33-12-9-19(10-13-33)11-14-34/h3-8,15-19,34H,9-14H2,1-2H3
InChIKeyOVVILUUFUJVIDC-UHFFFAOYSA-N
MW501.62 g/mol
LogP7.04
Rot. Bonds7

About 2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol

2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol (PubChem CID 10278714) has the molecular formula C27H30F3N3OS and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol
PubChem CID10278714
Molecular FormulaC27H30F3N3OS
Molecular Weight501.62 g/mol
Exact Mass501.21
IUPAC Name2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol
SMILESCC(C)c1ccccc1Sc1ccc(-c2cc(N3CCC(CCO)CC3)ncn2)cc1C(F)(F)F
InChIInChI=1S/C27H30F3N3OS/c1-18(2)21-5-3-4-6-24(21)35-25-8-7-20(15-22(25)27(28,29)30)23-16-26(32-17-31-23)33-12-9-19(10-13-33)11-14-34/h3-8,15-19,34H,9-14H2,1-2H3
InChIKeyOVVILUUFUJVIDC-UHFFFAOYSA-N
XLogP7.04
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol?
The IUPAC name of 2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol (CID 10278714) is 2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol?
The canonical SMILES for 2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol is CC(C)c1ccccc1Sc1ccc(-c2cc(N3CCC(CCO)CC3)ncn2)cc1C(F)(F)F.
What is the InChIKey of 2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol?
The InChIKey is OVVILUUFUJVIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3OS/c1-18(2)21-5-3-4-6-24(21)35-25-8-7-20(15-22(25)27(28,29)30)23-16-26(32-17-31-23)33-12-9-19(10-13-33)11-14-34/h3-8,15-19,34H,9-14H2,1-2H3.
What are the key properties of 2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol?
2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol has a molecular weight of 501.62 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol is sourced from PubChem (CID 10278714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).