(5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one

C27H34FN3O3 — CID 42168825

IUPAC(5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(C[C@]2(CCC(=O)N3CCN(c4ccc(C)cc4C)CC3)CCC(=O)N2)ccc1F
InChIInChI=1S/C27H34FN3O3/c1-19-4-7-23(20(2)16-19)30-12-14-31(15-13-30)26(33)9-11-27(10-8-25(32)29-27)18-21-5-6-22(28)24(17-21)34-3/h4-7,16-17H,8-15,18H2,1-3H3,(H,29,32)/t27-/m1/s1
InChIKeyOESRWFNLJKSAOB-HHHXNRCGSA-N
MW467.59 g/mol
LogP3.77
Rot. Bonds7

About (5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one

(5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 42168825) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is (5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID42168825
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name(5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(C[C@]2(CCC(=O)N3CCN(c4ccc(C)cc4C)CC3)CCC(=O)N2)ccc1F
InChIInChI=1S/C27H34FN3O3/c1-19-4-7-23(20(2)16-19)30-12-14-31(15-13-30)26(33)9-11-27(10-8-25(32)29-27)18-21-5-6-22(28)24(17-21)34-3/h4-7,16-17H,8-15,18H2,1-3H3,(H,29,32)/t27-/m1/s1
InChIKeyOESRWFNLJKSAOB-HHHXNRCGSA-N
XLogP3.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42366712
4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 42236300
5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 45228364
(5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42434770
5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45240558
5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 45180961
5-[(4-fluorophenyl)methyl]-5-[3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45181644
N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42449551
4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
CID 26352494
5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45169979
N-[(3-chlorophenyl)methyl]-3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 26335072
(5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42430902

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one (CID 42168825) is (5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(C[C@]2(CCC(=O)N3CCN(c4ccc(C)cc4C)CC3)CCC(=O)N2)ccc1F.
What is the InChIKey of (5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is OESRWFNLJKSAOB-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-19-4-7-23(20(2)16-19)30-12-14-31(15-13-30)26(33)9-11-27(10-8-25(32)29-27)18-21-5-6-22(28)24(17-21)34-3/h4-7,16-17H,8-15,18H2,1-3H3,(H,29,32)/t27-/m1/s1.
What are the key properties of (5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one?
(5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 467.59 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 42168825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).