[1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C31H35ClF2N4O2 — CID 68724360

IUPAC[1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2CC(N(C)Cc3ccc(F)cc3F)CN2Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C31H35ClF2N4O2/c1-35(20-23-10-11-25(33)17-27(23)34)26-18-29(38(21-26)19-22-6-5-7-24(32)16-22)31(39)37-14-12-36(13-15-37)28-8-3-4-9-30(28)40-2/h3-11,16-17,26,29H,12-15,18-21H2,1-2H3
InChIKeyMYFIKDAYFLHLJZ-UHFFFAOYSA-N
MW569.10 g/mol
LogP5.05
Rot. Bonds8

About [1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 68724360) has the molecular formula C31H35ClF2N4O2 and a molecular weight of 569.10 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID68724360
Molecular FormulaC31H35ClF2N4O2
Molecular Weight569.10 g/mol
Exact Mass568.24
IUPAC Name[1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2CC(N(C)Cc3ccc(F)cc3F)CN2Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C31H35ClF2N4O2/c1-35(20-23-10-11-25(33)17-27(23)34)26-18-29(38(21-26)19-22-6-5-7-24(32)16-22)31(39)37-14-12-36(13-15-37)28-8-3-4-9-30(28)40-2/h3-11,16-17,26,29H,12-15,18-21H2,1-2H3
InChIKeyMYFIKDAYFLHLJZ-UHFFFAOYSA-N
XLogP5.05
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.10
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 67547787
2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
CID 91307086
[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 68722071
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone
CID 67548837
2-[6-chloro-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindol-1-yl]-N,N-dimethylacetamide
CID 70639791
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 67548030
2-(3-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26534618
[5-[[(4-chlorophenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5161062
[(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 45243305
N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 68721749
[(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 118759697
1-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 792533

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 68724360) is [1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)C2CC(N(C)Cc3ccc(F)cc3F)CN2Cc2cccc(Cl)c2)CC1.
What is the InChIKey of [1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is MYFIKDAYFLHLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N4O2/c1-35(20-23-10-11-25(33)17-27(23)34)26-18-29(38(21-26)19-22-6-5-7-24(32)16-22)31(39)37-14-12-36(13-15-37)28-8-3-4-9-30(28)40-2/h3-11,16-17,26,29H,12-15,18-21H2,1-2H3.
What are the key properties of [1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 569.10 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 68724360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).