N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide

C29H36F2N4O3 — CID 71084317

IUPACN-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(C(=O)c3ccccc3)CCN2)CC1=O
InChIInChI=1S/C29H36F2N4O3/c1-2-3-10-34-18-22(15-27(34)36)28(37)33-25(14-20-12-23(30)16-24(31)13-20)17-26-19-35(11-9-32-26)29(38)21-7-5-4-6-8-21/h4-8,12-13,16,22,25-26,32H,2-3,9-11,14-15,17-19H2,1H3,(H,33,37)/t22?,25?,26-/m0/s1
InChIKeyFUIBPYJUMAEFIJ-BOPKNSRXSA-N
MW526.63 g/mol
LogP3.14
Rot. Bonds10

About N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide

N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 71084317) has the molecular formula C29H36F2N4O3 and a molecular weight of 526.63 g/mol. Its IUPAC name is N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
PubChem CID71084317
Molecular FormulaC29H36F2N4O3
Molecular Weight526.63 g/mol
Exact Mass526.28
IUPAC NameN-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(C(=O)c3ccccc3)CCN2)CC1=O
InChIInChI=1S/C29H36F2N4O3/c1-2-3-10-34-18-22(15-27(34)36)28(37)33-25(14-20-12-23(30)16-24(31)13-20)17-26-19-35(11-9-32-26)29(38)21-7-5-4-6-8-21/h4-8,12-13,16,22,25-26,32H,2-3,9-11,14-15,17-19H2,1H3,(H,33,37)/t22?,25?,26-/m0/s1
InChIKeyFUIBPYJUMAEFIJ-BOPKNSRXSA-N
XLogP3.14
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(2-fluorophenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 70337643
1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 70337258
1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 70337582
1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 70337573
(3S)-N-benzhydryl-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398236
1-butyl-N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153454
(3S)-1-butyl-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 27195496
(3S)-N-[(2R)-butan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398572
1-butyl-5-oxo-N-[4-(piperidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 17018945
(3-fluorophenyl)-[3-(2-methylpropyl)piperazin-1-yl]methanone
CID 82246689
(3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid
CID 94830864
4-(4-benzoylpiperazine-1-carbonyl)-1-propylpyrrolidin-2-one
CID 110346238

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide (CID 71084317) is N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(C(=O)c3ccccc3)CCN2)CC1=O.
What is the InChIKey of N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FUIBPYJUMAEFIJ-BOPKNSRXSA-N. The full InChI is InChI=1S/C29H36F2N4O3/c1-2-3-10-34-18-22(15-27(34)36)28(37)33-25(14-20-12-23(30)16-24(31)13-20)17-26-19-35(11-9-32-26)29(38)21-7-5-4-6-8-21/h4-8,12-13,16,22,25-26,32H,2-3,9-11,14-15,17-19H2,1H3,(H,33,37)/t22?,25?,26-/m0/s1.
What are the key properties of N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide?
N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 526.63 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71084317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).