N-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine

C40H43F6N3O4S — CID 175101839

IUPACN-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)C3)c(COC)c2)cc1.FC(F)(F)c1ccc(C2CCNC2)cc1
InChIInChI=1S/C29H31F3N2O4S.C11H12F3N/c1-3-39(36,37)26-11-4-20(5-12-26)17-33-28(35)22-8-13-27(24(16-22)19-38-2)34-15-14-23(18-34)21-6-9-25(10-7-21)29(30,31)32;12-11(13,14)10-3-1-8(2-4-10)9-5-6-15-7-9/h4-13,16,23H,3,14-15,17-19H2,1-2H3,(H,33,35);1-4,9,15H,5-7H2
InChIKeyKDKSONHYANHBBV-UHFFFAOYSA-N
MW775.86 g/mol
LogP8.35
Rot. Bonds10

About N-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine

N-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 175101839) has the molecular formula C40H43F6N3O4S and a molecular weight of 775.86 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID175101839
Molecular FormulaC40H43F6N3O4S
Molecular Weight775.86 g/mol
Exact Mass775.29
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)C3)c(COC)c2)cc1.FC(F)(F)c1ccc(C2CCNC2)cc1
InChIInChI=1S/C29H31F3N2O4S.C11H12F3N/c1-3-39(36,37)26-11-4-20(5-12-26)17-33-28(35)22-8-13-27(24(16-22)19-38-2)34-15-14-23(18-34)21-6-9-25(10-7-21)29(30,31)32;12-11(13,14)10-3-1-8(2-4-10)9-5-6-15-7-9/h4-13,16,23H,3,14-15,17-19H2,1-2H3,(H,33,35);1-4,9,15H,5-7H2
InChIKeyKDKSONHYANHBBV-UHFFFAOYSA-N
XLogP8.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.86
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298229
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298327
4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298324
N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298312
1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432922
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522294
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146298337
(4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 146193497
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522242
4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide
CID 146298574
6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 146298452
4-[(2S)-2-(2-cyanoethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298158

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine (CID 175101839) is N-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)C3)c(COC)c2)cc1.FC(F)(F)c1ccc(C2CCNC2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is KDKSONHYANHBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4S.C11H12F3N/c1-3-39(36,37)26-11-4-20(5-12-26)17-33-28(35)22-8-13-27(24(16-22)19-38-2)34-15-14-23(18-34)21-6-9-25(10-7-21)29(30,31)32;12-11(13,14)10-3-1-8(2-4-10)9-5-6-15-7-9/h4-13,16,23H,3,14-15,17-19H2,1-2H3,(H,33,35);1-4,9,15H,5-7H2.
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine?
N-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 775.86 g/mol, XLogP of 8.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-3-(methoxymethyl)-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide;3-[4-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 175101839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).