3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione

C28H27FN4O3 — CID 42871389

IUPAC3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione
SMILESO=C(c1cccc(CN2C(=O)CC(c3ccccc3)NC2=O)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H27FN4O3/c29-23-11-4-5-12-25(23)31-13-15-32(16-14-31)27(35)22-10-6-7-20(17-22)19-33-26(34)18-24(30-28(33)36)21-8-2-1-3-9-21/h1-12,17,24H,13-16,18-19H2,(H,30,36)
InChIKeyBRZILNJCVHRSBK-UHFFFAOYSA-N
MW486.55 g/mol
LogP3.97
Rot. Bonds5

About 3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione

3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione (PubChem CID 42871389) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione
PubChem CID42871389
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione
SMILESO=C(c1cccc(CN2C(=O)CC(c3ccccc3)NC2=O)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H27FN4O3/c29-23-11-4-5-12-25(23)31-13-15-32(16-14-31)27(35)22-10-6-7-20(17-22)19-33-26(34)18-24(30-28(33)36)21-8-2-1-3-9-21/h1-12,17,24H,13-16,18-19H2,(H,30,36)
InChIKeyBRZILNJCVHRSBK-UHFFFAOYSA-N
XLogP3.97
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-chlorophenyl)-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinane-2,4-dione
CID 42871386
3-[[4-(4-fluorophenyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 42851608
[4-(2-fluorophenyl)piperazin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 34229440
3-[[(4R)-2,6-dioxo-4-phenyl-1,3-diazinan-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 93329251
3-[(2,6-dioxo-4-phenyl-1,3-diazinan-1-yl)methyl]-N-(1-phenylethyl)benzamide
CID 42851590
3-[[4-(3-chlorophenyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]benzamide
CID 146102608
(4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone
CID 92872419
[2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 109255410
1-[[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9210040
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
ethyl 4-(3-fluorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4040943
(5S)-1-benzyl-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90675575

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione?
The IUPAC name of 3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione (CID 42871389) is 3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione is O=C(c1cccc(CN2C(=O)CC(c3ccccc3)NC2=O)c1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione?
The InChIKey is BRZILNJCVHRSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c29-23-11-4-5-12-25(23)31-13-15-32(16-14-31)27(35)22-10-6-7-20(17-22)19-33-26(34)18-24(30-28(33)36)21-8-2-1-3-9-21/h1-12,17,24H,13-16,18-19H2,(H,30,36).
What are the key properties of 3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione?
3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione has a molecular weight of 486.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-6-phenyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 42871389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).