[(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C30H33F3N4O2 — CID 45239993

IUPAC[(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H](NCc2cccc(O)c2)CN1Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H33F3N4O2/c31-30(32,33)24-9-5-10-26(17-24)35-12-14-36(15-13-35)29(39)28-18-25(34-19-23-8-4-11-27(38)16-23)21-37(28)20-22-6-2-1-3-7-22/h1-11,16-17,25,28,34,38H,12-15,18-21H2/t25-,28+/m1/s1
InChIKeyMGSDTWXPAZJWGZ-NAKRPHOHSA-N
MW538.61 g/mol
LogP4.49
Rot. Bonds7

About [(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 45239993) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is [(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID45239993
Molecular FormulaC30H33F3N4O2
Molecular Weight538.61 g/mol
Exact Mass538.26
IUPAC Name[(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H](NCc2cccc(O)c2)CN1Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H33F3N4O2/c31-30(32,33)24-9-5-10-26(17-24)35-12-14-36(15-13-35)29(39)28-18-25(34-19-23-8-4-11-27(38)16-23)21-37(28)20-22-6-2-1-3-7-22/h1-11,16-17,25,28,34,38H,12-15,18-21H2/t25-,28+/m1/s1
InChIKeyMGSDTWXPAZJWGZ-NAKRPHOHSA-N
XLogP4.49
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-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

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 23635042
N-benzhydryl-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 2400963
H-Tyr-Pro-Phe-NHPh
CID 44345720
(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 71625600
(Z,5S)-5-amino-4-fluoro-6-(4-hydroxyphenyl)-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hex-3-enamide
CID 168275838
1-[(4-Fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidin-2-one
CID 118207484
2-({[(3S,5S)-1-isopropyl-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinyl]amino}methyl)phenol
CID 30720912
N-[3-(3-fluorophenyl)phenyl]-1-[(3-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 42515875
1-[2-Fluoro-4-[(3-hydroxyphenyl)methylamino]phenyl]pyrrolidin-2-one
CID 75385409
3-({[(3S,5S)-1-isopropyl-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinyl]amino}methyl)phenol
CID 118757696
1-(4-Hydroxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 122174357
1-[2-(3-Hydroxyphenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 11326353

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 45239993) is [(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C([C@@H]1C[C@@H](NCc2cccc(O)c2)CN1Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is MGSDTWXPAZJWGZ-NAKRPHOHSA-N. The full InChI is InChI=1S/C30H33F3N4O2/c31-30(32,33)24-9-5-10-26(17-24)35-12-14-36(15-13-35)29(39)28-18-25(34-19-23-8-4-11-27(38)16-23)21-37(28)20-22-6-2-1-3-7-22/h1-11,16-17,25,28,34,38H,12-15,18-21H2/t25-,28+/m1/s1.
What are the key properties of [(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 538.61 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-benzyl-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 45239993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).