(5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C29H31F4N3O4S2 — CID 142419341

IUPAC(5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4cnc(C(F)(F)F)c(F)c4)CC2)O[C@@H](C)C3)cc1
InChIInChI=1S/C29H31F4N3O4S2/c1-3-42(38,39)22-6-4-19(5-7-22)15-35-27(37)24-14-21-12-18(2)40-28(26(21)41-24)8-10-36(11-9-28)17-20-13-23(30)25(34-16-20)29(31,32)33/h4-7,13-14,16,18H,3,8-12,15,17H2,1-2H3,(H,35,37)/t18-/m0/s1
InChIKeyAUNJXFCWLUIHRU-SFHVURJKSA-N
MW625.71 g/mol
LogP5.48
Rot. Bonds7

About (5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

(5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 142419341) has the molecular formula C29H31F4N3O4S2 and a molecular weight of 625.71 g/mol. Its IUPAC name is (5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID142419341
Molecular FormulaC29H31F4N3O4S2
Molecular Weight625.71 g/mol
Exact Mass625.17
IUPAC Name(5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4cnc(C(F)(F)F)c(F)c4)CC2)O[C@@H](C)C3)cc1
InChIInChI=1S/C29H31F4N3O4S2/c1-3-42(38,39)22-6-4-19(5-7-22)15-35-27(37)24-14-21-12-18(2)40-28(26(21)41-24)8-10-36(11-9-28)17-20-13-23(30)25(34-16-20)29(31,32)33/h4-7,13-14,16,18H,3,8-12,15,17H2,1-2H3,(H,35,37)/t18-/m0/s1
InChIKeyAUNJXFCWLUIHRU-SFHVURJKSA-N
XLogP5.48
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[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

Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 146369915
N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 142419349
(5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride
CID 146345949
N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 146345957
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 126644150
1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
CID 157221313
N-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 135318412
6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid
CID 170605284
CID 142419332
CID 142419332
(5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 148712864
(3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide
CID 126703272
N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 142419321

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of (5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 142419341) is (5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for (5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for (5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4cnc(C(F)(F)F)c(F)c4)CC2)O[C@@H](C)C3)cc1.
What is the InChIKey of (5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is AUNJXFCWLUIHRU-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31F4N3O4S2/c1-3-42(38,39)22-6-4-19(5-7-22)15-35-27(37)24-14-21-12-18(2)40-28(26(21)41-24)8-10-36(11-9-28)17-20-13-23(30)25(34-16-20)29(31,32)33/h4-7,13-14,16,18H,3,8-12,15,17H2,1-2H3,(H,35,37)/t18-/m0/s1.
What are the key properties of (5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
(5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 625.71 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 142419341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).