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

C26H28F3N3OS — CID 10184743

IUPAC[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESCC(C)c1ccccc1Sc1ccc(-c2cc(N3CCCC(CO)C3)ncn2)cc1C(F)(F)F
InChIInChI=1S/C26H28F3N3OS/c1-17(2)20-7-3-4-8-23(20)34-24-10-9-19(12-21(24)26(27,28)29)22-13-25(31-16-30-22)32-11-5-6-18(14-32)15-33/h3-4,7-10,12-13,16-18,33H,5-6,11,14-15H2,1-2H3
InChIKeyHSSYLIYWARWUTA-UHFFFAOYSA-N
MW487.59 g/mol
LogP6.65
Rot. Bonds6

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

[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 10184743) has the molecular formula C26H28F3N3OS and a molecular weight of 487.59 g/mol. Its IUPAC name is [1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol
PubChem CID10184743
Molecular FormulaC26H28F3N3OS
Molecular Weight487.59 g/mol
Exact Mass487.19
IUPAC Name[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESCC(C)c1ccccc1Sc1ccc(-c2cc(N3CCCC(CO)C3)ncn2)cc1C(F)(F)F
InChIInChI=1S/C26H28F3N3OS/c1-17(2)20-7-3-4-8-23(20)34-24-10-9-19(12-21(24)26(27,28)29)22-13-25(31-16-30-22)32-11-5-6-18(14-32)15-33/h3-4,7-10,12-13,16-18,33H,5-6,11,14-15H2,1-2H3
InChIKeyHSSYLIYWARWUTA-UHFFFAOYSA-N
XLogP6.65
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-piperidine-3-carboxylic acid
CID 10117873
2-(1-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-piperidin-4-yl)-ethanol
CID 10278714
4-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-2,6-dimethyl-morpholine
CID 21906763
1-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-piperidin-4-ol
CID 21906779
[1-[4-[4-(2-Propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperidin-4-yl]methanol
CID 21906780
Ethyl-{6-[4-(2-isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-methyl-amine
CID 21906781
1-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-piperidine-4-carboxylic acid
CID 21906804
Isopropyl-{6-[4-(2-isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-methyl-amine
CID 21906806
4-(6-(4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl)-pyrimidin-4-yl)-morpholine
CID 21906815
N-Ethyl-N-(1-{6-[4-(2-isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-pyrrolidin-3-yl)-acetamide
CID 21906819
4-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-piperazine-1-carboxylic acid ethyl ester
CID 44392000
(4-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-piperazin-1-yl)-acetic acid ethyl ester
CID 44392011

Frequently Asked Questions

What is the IUPAC name of [1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol (CID 10184743) is [1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol is CC(C)c1ccccc1Sc1ccc(-c2cc(N3CCCC(CO)C3)ncn2)cc1C(F)(F)F.
What is the InChIKey of [1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol?
The InChIKey is HSSYLIYWARWUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3OS/c1-17(2)20-7-3-4-8-23(20)34-24-10-9-19(12-21(24)26(27,28)29)22-13-25(31-16-30-22)32-11-5-6-18(14-32)15-33/h3-4,7-10,12-13,16-18,33H,5-6,11,14-15H2,1-2H3.
What are the key properties of [1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol?
[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 487.59 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 10184743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).