(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one

C24H22ClF3N4OS — CID 40591496

IUPAC(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
SMILESC[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H22ClF3N4OS/c1-16(22(33)32-13-11-31(12-14-32)19-9-7-18(25)8-10-19)34-23-29-20(17-5-3-2-4-6-17)15-21(30-23)24(26,27)28/h2-10,15-16H,11-14H2,1H3/t16-/m1/s1
InChIKeyWMQBMOUWDOKQLQ-MRXNPFEDSA-N
MW506.98 g/mol
LogP5.65
Rot. Bonds5

About (2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one

(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one (PubChem CID 40591496) has the molecular formula C24H22ClF3N4OS and a molecular weight of 506.98 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
PubChem CID40591496
Molecular FormulaC24H22ClF3N4OS
Molecular Weight506.98 g/mol
Exact Mass506.12
IUPAC Name(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
SMILESC[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H22ClF3N4OS/c1-16(22(33)32-13-11-31(12-14-32)19-9-7-18(25)8-10-19)34-23-29-20(17-5-3-2-4-6-17)15-21(30-23)24(26,27)28/h2-10,15-16H,11-14H2,1H3/t16-/m1/s1
InChIKeyWMQBMOUWDOKQLQ-MRXNPFEDSA-N
XLogP5.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.98
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one
CID 1152280
(2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 7029126
1-(3-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 3145718
(2R)-1-[(2R)-2-methylpiperidin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 1152164
(2S)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 1152165
1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 3145646
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-piperidin-1-ylpropanamide
CID 3145721
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 1146190
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 2945010
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylpropanamide
CID 3145663
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-chlorophenyl)sulfanylpropan-1-one
CID 10644381

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The IUPAC name of (2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one (CID 40591496) is (2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one is C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The InChIKey is WMQBMOUWDOKQLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22ClF3N4OS/c1-16(22(33)32-13-11-31(12-14-32)19-9-7-18(25)8-10-19)34-23-29-20(17-5-3-2-4-6-17)15-21(30-23)24(26,27)28/h2-10,15-16H,11-14H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one has a molecular weight of 506.98 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one is sourced from PubChem (CID 40591496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).