4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C29H32ClF3N6OS — CID 5165727

IUPAC4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(CSc2nc(Cl)cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIInChI=1S/C29H32ClF3N6OS/c30-25-19-26(39-16-14-38(15-17-39)24-5-3-4-23(18-24)29(31,32)33)36-28(35-25)41-20-21-6-8-22(9-7-21)27(40)34-10-13-37-11-1-2-12-37/h3-9,18-19H,1-2,10-17,20H2,(H,34,40)
InChIKeyKYRXUWRFUAVYAJ-UHFFFAOYSA-N
MW605.13 g/mol
LogP5.59
Rot. Bonds9

About 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 5165727) has the molecular formula C29H32ClF3N6OS and a molecular weight of 605.13 g/mol. Its IUPAC name is 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID5165727
Molecular FormulaC29H32ClF3N6OS
Molecular Weight605.13 g/mol
Exact Mass604.20
IUPAC Name4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(CSc2nc(Cl)cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIInChI=1S/C29H32ClF3N6OS/c30-25-19-26(39-16-14-38(15-17-39)24-5-3-4-23(18-24)29(31,32)33)36-28(35-25)41-20-21-6-8-22(9-7-21)27(40)34-10-13-37-11-1-2-12-37/h3-9,18-19H,1-2,10-17,20H2,(H,34,40)
InChIKeyKYRXUWRFUAVYAJ-UHFFFAOYSA-N
XLogP5.59
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.13
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 3538347
4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 3902398
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-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42803255
3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 3950620
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259
3,4-dichloro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide
CID 162364737
ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 5165913
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 4559958
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 42766290
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
CID 42766288

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 5165727) is 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(NCCN1CCCC1)c1ccc(CSc2nc(Cl)cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1.
What is the InChIKey of 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is KYRXUWRFUAVYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N6OS/c30-25-19-26(39-16-14-38(15-17-39)24-5-3-4-23(18-24)29(31,32)33)36-28(35-25)41-20-21-6-8-22(9-7-21)27(40)34-10-13-37-11-1-2-12-37/h3-9,18-19H,1-2,10-17,20H2,(H,34,40).
What are the key properties of 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 605.13 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 5165727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).