N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide

C24H26ClFN4O3 — CID 95349825

IUPACN-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)N3CCCN(C(=O)Nc4ccc(Cl)cc4)CC3)CC2=O)c(F)c1
InChIInChI=1S/C24H26ClFN4O3/c1-16-3-8-21(20(26)13-16)30-15-17(14-22(30)31)23(32)28-9-2-10-29(12-11-28)24(33)27-19-6-4-18(25)5-7-19/h3-8,13,17H,2,9-12,14-15H2,1H3,(H,27,33)/t17-/m1/s1
InChIKeyHMVDLHSUQYPAHU-QGZVFWFLSA-N
MW472.95 g/mol
LogP3.91
Rot. Bonds3

About N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide

N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide (PubChem CID 95349825) has the molecular formula C24H26ClFN4O3 and a molecular weight of 472.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide
PubChem CID95349825
Molecular FormulaC24H26ClFN4O3
Molecular Weight472.95 g/mol
Exact Mass472.17
IUPAC NameN-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)N3CCCN(C(=O)Nc4ccc(Cl)cc4)CC3)CC2=O)c(F)c1
InChIInChI=1S/C24H26ClFN4O3/c1-16-3-8-21(20(26)13-16)30-15-17(14-22(30)31)23(32)28-9-2-10-29(12-11-28)24(33)27-19-6-4-18(25)5-7-19/h3-8,13,17H,2,9-12,14-15H2,1H3,(H,27,33)/t17-/m1/s1
InChIKeyHMVDLHSUQYPAHU-QGZVFWFLSA-N
XLogP3.91
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 55604907
1-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-phenylpiperidine-3-carboxamide
CID 46686770
1-(2-fluoro-4-methylphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55604654
1-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-methylpiperidine-4-carboxamide
CID 55607540
1-(2-fluoro-4-methylphenyl)-4-(4-methoxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 56811933
2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56585984
N-(4-amino-3,5-dichlorophenyl)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55628688
N-(2,5-dichlorophenyl)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46686200
1-(2,4-difluorophenyl)-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 55622618
(4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 124596709
[(3R)-1-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]methanesulfonamide
CID 124861676
(3S)-1-(2-fluoro-4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 95126966

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide (CID 95349825) is N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide is Cc1ccc(N2C[C@H](C(=O)N3CCCN(C(=O)Nc4ccc(Cl)cc4)CC3)CC2=O)c(F)c1.
What is the InChIKey of N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide?
The InChIKey is HMVDLHSUQYPAHU-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26ClFN4O3/c1-16-3-8-21(20(26)13-16)30-15-17(14-22(30)31)23(32)28-9-2-10-29(12-11-28)24(33)27-19-6-4-18(25)5-7-19/h3-8,13,17H,2,9-12,14-15H2,1H3,(H,27,33)/t17-/m1/s1.
What are the key properties of N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide?
N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide has a molecular weight of 472.95 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 95349825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).