[(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C23H26ClF3N4O — CID 118759697

IUPAC[(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESN[C@H]1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)N(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C23H26ClF3N4O/c24-18-5-1-3-16(11-18)14-31-15-19(28)13-21(31)22(32)30-9-7-29(8-10-30)20-6-2-4-17(12-20)23(25,26)27/h1-6,11-12,19,21H,7-10,13-15,28H2/t19-,21-/m0/s1
InChIKeyGEHUYAYGLJRWQO-FPOVZHCZSA-N
MW466.94 g/mol
LogP3.61
Rot. Bonds4

About [(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 118759697) has the molecular formula C23H26ClF3N4O and a molecular weight of 466.94 g/mol. Its IUPAC name is [(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID118759697
Molecular FormulaC23H26ClF3N4O
Molecular Weight466.94 g/mol
Exact Mass466.17
IUPAC Name[(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESN[C@H]1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)N(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C23H26ClF3N4O/c24-18-5-1-3-16(11-18)14-31-15-19(28)13-21(31)22(32)30-9-7-29(8-10-30)20-6-2-4-17(12-20)23(25,26)27/h1-6,11-12,19,21H,7-10,13-15,28H2/t19-,21-/m0/s1
InChIKeyGEHUYAYGLJRWQO-FPOVZHCZSA-N
XLogP3.61
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
[(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 45205381
4-benzyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]morpholin-3-one
CID 56766000
[(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 87440579
[(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
[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 38104074
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 155510162
1-benzyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110387617
(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 86731621
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55397103
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 118759697) is [(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is N[C@H]1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)N(Cc2cccc(Cl)c2)C1.
What is the InChIKey of [(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is GEHUYAYGLJRWQO-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H26ClF3N4O/c24-18-5-1-3-16(11-18)14-31-15-19(28)13-21(31)22(32)30-9-7-29(8-10-30)20-6-2-4-17(12-20)23(25,26)27/h1-6,11-12,19,21H,7-10,13-15,28H2/t19-,21-/m0/s1.
What are the key properties of [(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 466.94 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118759697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).