(3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide

C28H33F6N3O3 — CID 59840129

IUPAC(3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)NC(C)(C)CO)C[C@H]1c1ccccc1
InChIInChI=1S/C28H33F6N3O3/c1-25(2,16-38)35-24(40)37-14-21(17-9-7-6-8-10-17)22(15-37)36(5)23(39)26(3,4)18-11-19(27(29,30)31)13-20(12-18)28(32,33)34/h6-13,21-22,38H,14-16H2,1-5H3,(H,35,40)/t21-,22+/m0/s1
InChIKeyLCMRSMHUUDJXNS-FCHUYYIVSA-N
MW573.58 g/mol
LogP5.41
Rot. Bonds6

About (3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide

(3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide (PubChem CID 59840129) has the molecular formula C28H33F6N3O3 and a molecular weight of 573.58 g/mol. Its IUPAC name is (3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide
PubChem CID59840129
Molecular FormulaC28H33F6N3O3
Molecular Weight573.58 g/mol
Exact Mass573.24
IUPAC Name(3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)NC(C)(C)CO)C[C@H]1c1ccccc1
InChIInChI=1S/C28H33F6N3O3/c1-25(2,16-38)35-24(40)37-14-21(17-9-7-6-8-10-17)22(15-37)36(5)23(39)26(3,4)18-11-19(27(29,30)31)13-20(12-18)28(32,33)34/h6-13,21-22,38H,14-16H2,1-5H3,(H,35,40)/t21-,22+/m0/s1
InChIKeyLCMRSMHUUDJXNS-FCHUYYIVSA-N
XLogP5.41
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 25053911
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 59840108
2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 72575767
N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 59840100
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-1-[(7S)-2,7-dihydroxy-4-azaspiro[2.4]heptane-4-carbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 163443884
2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 72575744
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-1-[2-(dimethylamino)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497261
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497207
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497206
(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide
CID 59840086
(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 68561684
[(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52943091

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide (CID 59840129) is (3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)NC(C)(C)CO)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide?
The InChIKey is LCMRSMHUUDJXNS-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H33F6N3O3/c1-25(2,16-38)35-24(40)37-14-21(17-9-7-6-8-10-17)22(15-37)36(5)23(39)26(3,4)18-11-19(27(29,30)31)13-20(12-18)28(32,33)34/h6-13,21-22,38H,14-16H2,1-5H3,(H,35,40)/t21-,22+/m0/s1.
What are the key properties of (3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide?
(3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide has a molecular weight of 573.58 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 59840129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).