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

C30H33F6N3O4 — CID 163443884

IUPAC2-[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
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)N2CC[C@H](O)C23CC3O)C[C@H]1c1ccccc1
InChIInChI=1S/C30H33F6N3O4/c1-27(2,18-11-19(29(31,32)33)13-20(12-18)30(34,35)36)25(42)37(3)22-16-38(15-21(22)17-7-5-4-6-8-17)26(43)39-10-9-23(40)28(39)14-24(28)41/h4-8,11-13,21-24,40-41H,9-10,14-16H2,1-3H3/t21-,22+,23-,24?,28?/m0/s1
InChIKeyBAVVOHMUQOPZAO-NZJGDCIOSA-N
MW613.60 g/mol
LogP4.62
Rot. Bonds4

About 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

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 (PubChem CID 163443884) has the molecular formula C30H33F6N3O4 and a molecular weight of 613.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163443884
Molecular FormulaC30H33F6N3O4
Molecular Weight613.60 g/mol
Exact Mass613.24
IUPAC Name2-[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
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)N2CC[C@H](O)C23CC3O)C[C@H]1c1ccccc1
InChIInChI=1S/C30H33F6N3O4/c1-27(2,18-11-19(29(31,32)33)13-20(12-18)30(34,35)36)25(42)37(3)22-16-38(15-21(22)17-7-5-4-6-8-17)26(43)39-10-9-23(40)28(39)14-24(28)41/h4-8,11-13,21-24,40-41H,9-10,14-16H2,1-3H3/t21-,22+,23-,24?,28?/m0/s1
InChIKeyBAVVOHMUQOPZAO-NZJGDCIOSA-N
XLogP4.62
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.60
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3S)-4-(4-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497207
(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
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)-1-[2-(dimethylamino)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497261
2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 72575767
2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 72575744
(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)-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)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
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990677

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)N2CC[C@H](O)C23CC3O)C[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is BAVVOHMUQOPZAO-NZJGDCIOSA-N. The full InChI is InChI=1S/C30H33F6N3O4/c1-27(2,18-11-19(29(31,32)33)13-20(12-18)30(34,35)36)25(42)37(3)22-16-38(15-21(22)17-7-5-4-6-8-17)26(43)39-10-9-23(40)28(39)14-24(28)41/h4-8,11-13,21-24,40-41H,9-10,14-16H2,1-3H3/t21-,22+,23-,24?,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 613.60 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163443884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).