[(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C29H36F6N4O3S — CID 52943091

IUPAC[(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(CC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C29H36F6N4O3S/c1-27(2,21-14-22(28(30,31)32)16-23(15-21)29(33,34)35)19-36(3)25-18-38(17-24(25)20-8-6-5-7-9-20)26(40)37-10-12-39(13-11-37)43(4,41)42/h5-9,14-16,24-25H,10-13,17-19H2,1-4H3/t24-,25+/m1/s1
InChIKeyJZNNYFOMKMYKHB-RPBOFIJWSA-N
MW634.69 g/mol
LogP5.10
Rot. Bonds6

About [(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 52943091) has the molecular formula C29H36F6N4O3S and a molecular weight of 634.69 g/mol. Its IUPAC name is [(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID52943091
Molecular FormulaC29H36F6N4O3S
Molecular Weight634.69 g/mol
Exact Mass634.24
IUPAC Name[(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(CC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C29H36F6N4O3S/c1-27(2,21-14-22(28(30,31)32)16-23(15-21)29(33,34)35)19-36(3)25-18-38(17-24(25)20-8-6-5-7-9-20)26(40)37-10-12-39(13-11-37)43(4,41)42/h5-9,14-16,24-25H,10-13,17-19H2,1-4H3/t24-,25+/m1/s1
InChIKeyJZNNYFOMKMYKHB-RPBOFIJWSA-N
XLogP5.10
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59312423
N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 58009317
N-methyl-N-[1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 67025828
[(3R,4S)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59312396
[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67398726
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 73265457
[3-(4-chlorophenyl)-4-[methyl-[(4-phenylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67397784
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 59840108
(3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87619247
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497207
N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 44546074
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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 52943091) is [(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CN(CC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1.
What is the InChIKey of [(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is JZNNYFOMKMYKHB-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H36F6N4O3S/c1-27(2,21-14-22(28(30,31)32)16-23(15-21)29(33,34)35)19-36(3)25-18-38(17-24(25)20-8-6-5-7-9-20)26(40)37-10-12-39(13-11-37)43(4,41)42/h5-9,14-16,24-25H,10-13,17-19H2,1-4H3/t24-,25+/m1/s1.
What are the key properties of [(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 634.69 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 52943091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).