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

C29H31ClF2N4O — CID 68722071

IUPAC[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CC(NCc2ccc(F)cc2F)CN1Cc1ccccc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C29H31ClF2N4O/c30-25-8-4-5-9-27(25)34-12-14-35(15-13-34)29(37)28-17-24(20-36(28)19-21-6-2-1-3-7-21)33-18-22-10-11-23(31)16-26(22)32/h1-11,16,24,28,33H,12-15,17-20H2
InChIKeyPARLRZJGXWBVHJ-UHFFFAOYSA-N
MW525.04 g/mol
LogP4.70
Rot. Bonds7

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

[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 68722071) has the molecular formula C29H31ClF2N4O and a molecular weight of 525.04 g/mol. Its IUPAC name is [1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
PubChem CID68722071
Molecular FormulaC29H31ClF2N4O
Molecular Weight525.04 g/mol
Exact Mass524.22
IUPAC Name[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CC(NCc2ccc(F)cc2F)CN1Cc1ccccc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C29H31ClF2N4O/c30-25-8-4-5-9-27(25)34-12-14-35(15-13-34)29(37)28-17-24(20-36(28)19-21-6-2-1-3-7-21)33-18-22-10-11-23(31)16-26(22)32/h1-11,16,24,28,33H,12-15,17-20H2
InChIKeyPARLRZJGXWBVHJ-UHFFFAOYSA-N
XLogP4.70
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.04
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
[(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
[1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 141221708
2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 67547258
(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-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 25119967
[1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 68724360
[1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42868603
[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 141221700

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 68722071) is [1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is O=C(C1CC(NCc2ccc(F)cc2F)CN1Cc1ccccc1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is PARLRZJGXWBVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N4O/c30-25-8-4-5-9-27(25)34-12-14-35(15-13-34)29(37)28-17-24(20-36(28)19-21-6-2-1-3-7-21)33-18-22-10-11-23(31)16-26(22)32/h1-11,16,24,28,33H,12-15,17-20H2.
What are the key properties of [1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 525.04 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 68722071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).