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

C23H27ClF2N4O — CID 141221708

IUPAC[1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C(C1CC(NCc2ccc(F)cc2F)CN1Cc1ccccc1Cl)N1CCNCC1
InChIInChI=1S/C23H27ClF2N4O/c24-20-4-2-1-3-17(20)14-30-15-19(28-13-16-5-6-18(25)11-21(16)26)12-22(30)23(31)29-9-7-27-8-10-29/h1-6,11,19,22,27-28H,7-10,12-15H2
InChIKeySVTDODLQNSPIOL-UHFFFAOYSA-N
MW448.95 g/mol
LogP2.78
Rot. Bonds6

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

[1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone (PubChem CID 141221708) has the molecular formula C23H27ClF2N4O and a molecular weight of 448.95 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
PubChem CID141221708
Molecular FormulaC23H27ClF2N4O
Molecular Weight448.95 g/mol
Exact Mass448.18
IUPAC Name[1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C(C1CC(NCc2ccc(F)cc2F)CN1Cc1ccccc1Cl)N1CCNCC1
InChIInChI=1S/C23H27ClF2N4O/c24-20-4-2-1-3-17(20)14-30-15-19(28-13-16-5-6-18(25)11-21(16)26)12-22(30)23(31)29-9-7-27-8-10-29/h1-6,11,19,22,27-28H,7-10,12-15H2
InChIKeySVTDODLQNSPIOL-UHFFFAOYSA-N
XLogP2.78
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 68722071
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45244853
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone
CID 67548837
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 67548030
4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde
CID 142702502
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 67547787
(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45179273
[(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
2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 67547258
(2S,4R)-4-[(2,4-difluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 118758712
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-[(4-methoxynaphthalen-1-yl)methylamino]pyrrolidine-2-carboxamide
CID 118757919
[(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

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone (CID 141221708) is [1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone is O=C(C1CC(NCc2ccc(F)cc2F)CN1Cc1ccccc1Cl)N1CCNCC1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is SVTDODLQNSPIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF2N4O/c24-20-4-2-1-3-17(20)14-30-15-19(28-13-16-5-6-18(25)11-21(16)26)12-22(30)23(31)29-9-7-27-8-10-29/h1-6,11,19,22,27-28H,7-10,12-15H2.
What are the key properties of [1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
[1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 448.95 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 141221708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).