ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate

C31H33ClF3N5O3S — CID 5165913

IUPACethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)n3)cc2)C1
InChIInChI=1S/C31H33ClF3N5O3S/c1-2-43-29(42)23-5-4-12-40(19-23)28(41)22-10-8-21(9-11-22)20-44-30-36-26(32)18-27(37-30)39-15-13-38(14-16-39)25-7-3-6-24(17-25)31(33,34)35/h3,6-11,17-18,23H,2,4-5,12-16,19-20H2,1H3
InChIKeyOCRHJKHRHIBGJF-UHFFFAOYSA-N
MW648.15 g/mol
LogP6.18
Rot. Bonds8

About ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate

ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate (PubChem CID 5165913) has the molecular formula C31H33ClF3N5O3S and a molecular weight of 648.15 g/mol. Its IUPAC name is ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
PubChem CID5165913
Molecular FormulaC31H33ClF3N5O3S
Molecular Weight648.15 g/mol
Exact Mass647.19
IUPAC Nameethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)n3)cc2)C1
InChIInChI=1S/C31H33ClF3N5O3S/c1-2-43-29(42)23-5-4-12-40(19-23)28(41)22-10-8-21(9-11-22)20-44-30-36-26(32)18-27(37-30)39-15-13-38(14-16-39)25-7-3-6-24(17-25)31(33,34)35/h3,6-11,17-18,23H,2,4-5,12-16,19-20H2,1H3
InChIKeyOCRHJKHRHIBGJF-UHFFFAOYSA-N
XLogP6.18
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.15
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754322
ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 98407469
ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3452767
ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754449
4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 5165727
ethyl 4-[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
CID 5135578
4-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42803255
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3448606
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-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 4593645
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3899367
ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3674153

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate (CID 5165913) is ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)n3)cc2)C1.
What is the InChIKey of ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is OCRHJKHRHIBGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N5O3S/c1-2-43-29(42)23-5-4-12-40(19-23)28(41)22-10-8-21(9-11-22)20-44-30-36-26(32)18-27(37-30)39-15-13-38(14-16-39)25-7-3-6-24(17-25)31(33,34)35/h3,6-11,17-18,23H,2,4-5,12-16,19-20H2,1H3.
What are the key properties of ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 648.15 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 5165913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).