N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C28H31F3N4O4S2 — CID 166630208

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)cc1
InChIInChI=1S/C28H31F3N4O4S2/c1-3-41(37,38)22-6-4-19(5-7-22)15-32-25(36)23-14-20-8-13-39-27(24(20)40-23)9-11-35(12-10-27)18(2)21-16-33-26(34-17-21)28(29,30)31/h4-7,14,16-18H,3,8-13,15H2,1-2H3,(H,32,36)/t18-/m1/s1
InChIKeyKCNBSLHDCMXLMG-GOSISDBHSA-N
MW608.71 g/mol
LogP4.91
Rot. Bonds7

About N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 166630208) has the molecular formula C28H31F3N4O4S2 and a molecular weight of 608.71 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID166630208
Molecular FormulaC28H31F3N4O4S2
Molecular Weight608.71 g/mol
Exact Mass608.17
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)cc1
InChIInChI=1S/C28H31F3N4O4S2/c1-3-41(37,38)22-6-4-19(5-7-22)15-32-25(36)23-14-20-8-13-39-27(24(20)40-23)9-11-35(12-10-27)18(2)21-16-33-26(34-17-21)28(29,30)31/h4-7,14,16-18H,3,8-13,15H2,1-2H3,(H,32,36)/t18-/m1/s1
InChIKeyKCNBSLHDCMXLMG-GOSISDBHSA-N
XLogP4.91
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.71
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 166630208) is N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is KCNBSLHDCMXLMG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31F3N4O4S2/c1-3-41(37,38)22-6-4-19(5-7-22)15-32-25(36)23-14-20-8-13-39-27(24(20)40-23)9-11-35(12-10-27)18(2)21-16-33-26(34-17-21)28(29,30)31/h4-7,14,16-18H,3,8-13,15H2,1-2H3,(H,32,36)/t18-/m1/s1.
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 608.71 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 166630208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).