(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one

C24H25ClFN3O — CID 58120205

IUPAC(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one
SMILESCc1ccc(Cn2cncc2CC[C@H]2CCN(Cc3cc(Cl)ccc3F)C2=O)cc1
InChIInChI=1S/C24H25ClFN3O/c1-17-2-4-18(5-3-17)14-29-16-27-13-22(29)8-6-19-10-11-28(24(19)30)15-20-12-21(25)7-9-23(20)26/h2-5,7,9,12-13,16,19H,6,8,10-11,14-15H2,1H3/t19-/m0/s1
InChIKeyRLGFGCNYSZNNTD-IBGZPJMESA-N
MW425.94 g/mol
LogP5.01
Rot. Bonds7

About (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one

(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one (PubChem CID 58120205) has the molecular formula C24H25ClFN3O and a molecular weight of 425.94 g/mol. Its IUPAC name is (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one
PubChem CID58120205
Molecular FormulaC24H25ClFN3O
Molecular Weight425.94 g/mol
Exact Mass425.17
IUPAC Name(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one
SMILESCc1ccc(Cn2cncc2CC[C@H]2CCN(Cc3cc(Cl)ccc3F)C2=O)cc1
InChIInChI=1S/C24H25ClFN3O/c1-17-2-4-18(5-3-17)14-29-16-27-13-22(29)8-6-19-10-11-28(24(19)30)15-20-12-21(25)7-9-23(20)26/h2-5,7,9,12-13,16,19H,6,8,10-11,14-15H2,1H3/t19-/m0/s1
InChIKeyRLGFGCNYSZNNTD-IBGZPJMESA-N
XLogP5.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Pf-3463275
CID 44156901
4-{[5-({[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
CID 9845018
4-(5-{[[1-(3-Chloro-benzyl)-2-oxo-pyrrolidin-3-yl]-(3-phenyl-propyl)-amino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9915185
4-[[5-[[[1-[(3-Chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56660136
4-[[5-[[3-Aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56670047
4-[[5-[[[1-[(3-Chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56673567
4-[5-({(3-Amino-propyl)-[1-(3-chloro-benzyl)-2-oxo-pyrrolidin-3-yl]-amino}-methyl)-imidazol-1-ylmethyl]-benzonitrile
CID 9912881
((3S,4R)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)(4-(2-((5-methyl-1H-imidazol-1-yl)methyl)phenyl)piperazin-1-yl)methanone
CID 44444434
(3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44564588
5-Chloro-6-(2,6-difluorophenyl)-1-(2-methylpropyl)-3-(1-methyl-1H-imidazol-4-yl)-2(1H)-pyrazinone
CID 57432949
1-[2-(3-chlorophenyl)ethyl]-4-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}-2-pyrrolidinone
CID 45247824
4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 171357398

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one (CID 58120205) is (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one is Cc1ccc(Cn2cncc2CC[C@H]2CCN(Cc3cc(Cl)ccc3F)C2=O)cc1.
What is the InChIKey of (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one?
The InChIKey is RLGFGCNYSZNNTD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25ClFN3O/c1-17-2-4-18(5-3-17)14-29-16-27-13-22(29)8-6-19-10-11-28(24(19)30)15-20-12-21(25)7-9-23(20)26/h2-5,7,9,12-13,16,19H,6,8,10-11,14-15H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one?
(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one has a molecular weight of 425.94 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 58120205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).