4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide

C32H34FN5OS — CID 42831441

IUPAC4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
SMILESCc1nc(SCc2ccc(C(=O)NC(C)c3ccccc3)cc2)nc(N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C32H34FN5OS/c1-22-23(2)35-32(36-30(22)38-19-17-37(18-20-38)29-12-8-7-11-28(29)33)40-21-25-13-15-27(16-14-25)31(39)34-24(3)26-9-5-4-6-10-26/h4-16,24H,17-21H2,1-3H3,(H,34,39)
InChIKeyLMXPLDCOZGZJRH-UHFFFAOYSA-N
MW555.72 g/mol
LogP6.34
Rot. Bonds8

About 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide

4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide (PubChem CID 42831441) has the molecular formula C32H34FN5OS and a molecular weight of 555.72 g/mol. Its IUPAC name is 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
PubChem CID42831441
Molecular FormulaC32H34FN5OS
Molecular Weight555.72 g/mol
Exact Mass555.25
IUPAC Name4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
SMILESCc1nc(SCc2ccc(C(=O)NC(C)c3ccccc3)cc2)nc(N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C32H34FN5OS/c1-22-23(2)35-32(36-30(22)38-19-17-37(18-20-38)29-12-8-7-11-28(29)33)40-21-25-13-15-27(16-14-25)31(39)34-24(3)26-9-5-4-6-10-26/h4-16,24H,17-21H2,1-3H3,(H,34,39)
InChIKeyLMXPLDCOZGZJRH-UHFFFAOYSA-N
XLogP6.34
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 42682085
N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 46147046
1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 46147006
N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42830987
4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide
CID 93138303
3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 46146823
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 5136889
N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42765055
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide
CID 4039308
4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 46147382
4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 46147381
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3933447

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide?
The IUPAC name of 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide (CID 42831441) is 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide is Cc1nc(SCc2ccc(C(=O)NC(C)c3ccccc3)cc2)nc(N2CCN(c3ccccc3F)CC2)c1C.
What is the InChIKey of 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide?
The InChIKey is LMXPLDCOZGZJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5OS/c1-22-23(2)35-32(36-30(22)38-19-17-37(18-20-38)29-12-8-7-11-28(29)33)40-21-25-13-15-27(16-14-25)31(39)34-24(3)26-9-5-4-6-10-26/h4-16,24H,17-21H2,1-3H3,(H,34,39).
What are the key properties of 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide?
4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide has a molecular weight of 555.72 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 42831441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).