[(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

C33H36F6N4O — CID 87440579

IUPAC[(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)[C@@H]3C[C@H](N(C)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3Cc3ccccc3)CC2)c1
InChIInChI=1S/C33H36F6N4O/c1-23-7-6-10-28(15-23)41-11-13-42(14-12-41)31(44)30-19-29(22-43(30)21-24-8-4-3-5-9-24)40(2)20-25-16-26(32(34,35)36)18-27(17-25)33(37,38)39/h3-10,15-18,29-30H,11-14,19-22H2,1-2H3/t29-,30-/m0/s1
InChIKeyLWOGZTKUQAPRCW-KYJUHHDHSA-N
MW618.67 g/mol
LogP6.46
Rot. Bonds7

About [(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

[(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 87440579) has the molecular formula C33H36F6N4O and a molecular weight of 618.67 g/mol. Its IUPAC name is [(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID87440579
Molecular FormulaC33H36F6N4O
Molecular Weight618.67 g/mol
Exact Mass618.28
IUPAC Name[(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)[C@@H]3C[C@H](N(C)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3Cc3ccccc3)CC2)c1
InChIInChI=1S/C33H36F6N4O/c1-23-7-6-10-28(15-23)41-11-13-42(14-12-41)31(44)30-19-29(22-43(30)21-24-8-4-3-5-9-24)40(2)20-25-16-26(32(34,35)36)18-27(17-25)33(37,38)39/h3-10,15-18,29-30H,11-14,19-22H2,1-2H3/t29-,30-/m0/s1
InChIKeyLWOGZTKUQAPRCW-KYJUHHDHSA-N
XLogP6.46
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.67
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
CID 91307086
[(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 118759697
[(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 45205381
N-benzyl-N-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 108988839
4-benzyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]morpholin-3-one
CID 56766000
[1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 68724360
[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 45488493
4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 46550511
N-benzyl-N-methyl-1-[4-(3-methylphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
CID 108975522
2-(N-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41335038
[4-(3-methylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526982
[2-[4-(3-methylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131849

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (CID 87440579) is [(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)[C@@H]3C[C@H](N(C)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3Cc3ccccc3)CC2)c1.
What is the InChIKey of [(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is LWOGZTKUQAPRCW-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H36F6N4O/c1-23-7-6-10-28(15-23)41-11-13-42(14-12-41)31(44)30-19-29(22-43(30)21-24-8-4-3-5-9-24)40(2)20-25-16-26(32(34,35)36)18-27(17-25)33(37,38)39/h3-10,15-18,29-30H,11-14,19-22H2,1-2H3/t29-,30-/m0/s1.
What are the key properties of [(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
[(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 618.67 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87440579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).