(2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide

C33H38F3N3O6S — CID 166646611

IUPAC(2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C33H38F3N3O6S/c1-4-38(5-2)32(42)30-19-27(45-26-15-11-24(12-16-26)33(34,35)36)20-39(30)25-13-7-23(8-14-25)31(41)37-29(21-40)22-9-17-28(18-10-22)46(43,44)6-3/h7-18,27,29-30,40H,4-6,19-21H2,1-3H3,(H,37,41)/t27-,29+,30+/m1/s1
InChIKeyULQHGPOHGSQCIN-GGCFSWKVSA-N
MW661.74 g/mol
LogP4.86
Rot. Bonds12

About (2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide

(2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide (PubChem CID 166646611) has the molecular formula C33H38F3N3O6S and a molecular weight of 661.74 g/mol. Its IUPAC name is (2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide
PubChem CID166646611
Molecular FormulaC33H38F3N3O6S
Molecular Weight661.74 g/mol
Exact Mass661.24
IUPAC Name(2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C33H38F3N3O6S/c1-4-38(5-2)32(42)30-19-27(45-26-15-11-24(12-16-26)33(34,35)36)20-39(30)25-13-7-23(8-14-25)31(41)37-29(21-40)22-9-17-28(18-10-22)46(43,44)6-3/h7-18,27,29-30,40H,4-6,19-21H2,1-3H3,(H,37,41)/t27-,29+,30+/m1/s1
InChIKeyULQHGPOHGSQCIN-GGCFSWKVSA-N
XLogP4.86
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.74
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166644447
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 156774656
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 146295365
4-[(2S,4R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166646461
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
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646697
6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide
CID 166646597
methyl (3S)-3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 156774112
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 166644200
6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide
CID 166644195

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide (CID 166646611) is (2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cc2)cc1.
What is the InChIKey of (2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide?
The InChIKey is ULQHGPOHGSQCIN-GGCFSWKVSA-N. The full InChI is InChI=1S/C33H38F3N3O6S/c1-4-38(5-2)32(42)30-19-27(45-26-15-11-24(12-16-26)33(34,35)36)20-39(30)25-13-7-23(8-14-25)31(41)37-29(21-40)22-9-17-28(18-10-22)46(43,44)6-3/h7-18,27,29-30,40H,4-6,19-21H2,1-3H3,(H,37,41)/t27-,29+,30+/m1/s1.
What are the key properties of (2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide?
(2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide has a molecular weight of 661.74 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166646611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).