4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

C35H42F3N3O5S — CID 146298445

IUPAC4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3CN3CC(C)OC(C)C3)cc2)cc1
InChIInChI=1S/C35H42F3N3O5S/c1-4-47(44,45)32-15-9-26(10-16-32)33(22-42)39-34(43)27-7-13-30(14-8-27)41-20-28(25-5-11-29(12-6-25)35(36,37)38)17-31(41)21-40-18-23(2)46-24(3)19-40/h5-16,23-24,28,31,33,42H,4,17-22H2,1-3H3,(H,39,43)/t23?,24?,28?,31-,33-/m0/s1
InChIKeyPHUZKBMDORIBDQ-HGVUUISOSA-N
MW673.80 g/mol
LogP5.43
Rot. Bonds10

About 4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (PubChem CID 146298445) has the molecular formula C35H42F3N3O5S and a molecular weight of 673.80 g/mol. Its IUPAC name is 4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
PubChem CID146298445
Molecular FormulaC35H42F3N3O5S
Molecular Weight673.80 g/mol
Exact Mass673.28
IUPAC Name4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3CN3CC(C)OC(C)C3)cc2)cc1
InChIInChI=1S/C35H42F3N3O5S/c1-4-47(44,45)32-15-9-26(10-16-32)33(22-42)39-34(43)27-7-13-30(14-8-27)41-20-28(25-5-11-29(12-6-25)35(36,37)38)17-31(41)21-40-18-23(2)46-24(3)19-40/h5-16,23-24,28,31,33,42H,4,17-22H2,1-3H3,(H,39,43)/t23?,24?,28?,31-,33-/m0/s1
InChIKeyPHUZKBMDORIBDQ-HGVUUISOSA-N
XLogP5.43
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.80
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146297979
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
4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298341
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146298592
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
CID 146298119
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 146295365
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298062
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide
CID 146298541
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646462
4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468
4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644491
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298426

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (CID 146298445) is 4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3CN3CC(C)OC(C)C3)cc2)cc1.
What is the InChIKey of 4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The InChIKey is PHUZKBMDORIBDQ-HGVUUISOSA-N. The full InChI is InChI=1S/C35H42F3N3O5S/c1-4-47(44,45)32-15-9-26(10-16-32)33(22-42)39-34(43)27-7-13-30(14-8-27)41-20-28(25-5-11-29(12-6-25)35(36,37)38)17-31(41)21-40-18-23(2)46-24(3)19-40/h5-16,23-24,28,31,33,42H,4,17-22H2,1-3H3,(H,39,43)/t23?,24?,28?,31-,33-/m0/s1.
What are the key properties of 4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide has a molecular weight of 673.80 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 146298445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).