ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate

C23H24F3N3O4S — CID 118857855

IUPACethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3sccc3c2=O)CC[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N3O4S/c1-2-33-21(31)18-13-28(8-6-16(18)14-4-3-5-15(12-14)23(24,25)26)9-10-29-20(30)17-7-11-34-19(17)27-22(29)32/h3-5,7,11-12,16,18H,2,6,8-10,13H2,1H3,(H,27,32)/t16-,18-/m1/s1
InChIKeySGPMEWHUADLJKH-SJLPKXTDSA-N
MW495.52 g/mol
LogP3.44
Rot. Bonds6

About ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate

ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate (PubChem CID 118857855) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
PubChem CID118857855
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC Nameethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3sccc3c2=O)CC[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N3O4S/c1-2-33-21(31)18-13-28(8-6-16(18)14-4-3-5-15(12-14)23(24,25)26)9-10-29-20(30)17-7-11-34-19(17)27-22(29)32/h3-5,7,11-12,16,18H,2,6,8-10,13H2,1H3,(H,27,32)/t16-,18-/m1/s1
InChIKeySGPMEWHUADLJKH-SJLPKXTDSA-N
XLogP3.44
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 145011249
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate
CID 118857832
ethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate
CID 157222334
ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate
CID 118857807
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
CID 118857843
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate
CID 118857839
ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate
CID 118857800
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate
CID 145011248
methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 134162390
4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid
CID 118691406

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate (CID 118857855) is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3sccc3c2=O)CC[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The InChIKey is SGPMEWHUADLJKH-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c1-2-33-21(31)18-13-28(8-6-16(18)14-4-3-5-15(12-14)23(24,25)26)9-10-29-20(30)17-7-11-34-19(17)27-22(29)32/h3-5,7,11-12,16,18H,2,6,8-10,13H2,1H3,(H,27,32)/t16-,18-/m1/s1.
What are the key properties of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate has a molecular weight of 495.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 118857855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).