N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide

C36H42F3N3O5S — CID 146298441

IUPACN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3CN3CCC4(CCCO4)C3)cc2)cc1
InChIInChI=1S/C36H42F3N3O5S/c1-2-48(45,46)32-14-8-26(9-15-32)33(23-43)40-34(44)27-6-12-30(13-7-27)42-21-28(25-4-10-29(11-5-25)36(37,38)39)20-31(42)22-41-18-17-35(24-41)16-3-19-47-35/h4-15,28,31,33,43H,2-3,16-24H2,1H3,(H,40,44)/t28?,31-,33-,35?/m0/s1
InChIKeyLFBJMIQXKSFNKA-BQTUONFDSA-N
MW685.81 g/mol
LogP5.58
Rot. Bonds10

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide (PubChem CID 146298441) has the molecular formula C36H42F3N3O5S and a molecular weight of 685.81 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
PubChem CID146298441
Molecular FormulaC36H42F3N3O5S
Molecular Weight685.81 g/mol
Exact Mass685.28
IUPAC NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3CN3CCC4(CCCO4)C3)cc2)cc1
InChIInChI=1S/C36H42F3N3O5S/c1-2-48(45,46)32-14-8-26(9-15-32)33(23-43)40-34(44)27-6-12-30(13-7-27)42-21-28(25-4-10-29(11-5-25)36(37,38)39)20-31(42)22-41-18-17-35(24-41)16-3-19-47-35/h4-15,28,31,33,43H,2-3,16-24H2,1H3,(H,40,44)/t28?,31-,33-,35?/m0/s1
InChIKeyLFBJMIQXKSFNKA-BQTUONFDSA-N
XLogP5.58
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide?
The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide (CID 146298441) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3CN3CCC4(CCCO4)C3)cc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide?
The InChIKey is LFBJMIQXKSFNKA-BQTUONFDSA-N. The full InChI is InChI=1S/C36H42F3N3O5S/c1-2-48(45,46)32-14-8-26(9-15-32)33(23-43)40-34(44)27-6-12-30(13-7-27)42-21-28(25-4-10-29(11-5-25)36(37,38)39)20-31(42)22-41-18-17-35(24-41)16-3-19-47-35/h4-15,28,31,33,43H,2-3,16-24H2,1H3,(H,40,44)/t28?,31-,33-,35?/m0/s1.
What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide?
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide has a molecular weight of 685.81 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 146298441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).