1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea

C27H28FN3O2 — CID 78890454

IUPAC1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
SMILESCN(C(=O)NCc1cccc(CN2CCCC2=O)c1)C(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H28FN3O2/c1-30(26(22-9-3-2-4-10-22)23-12-14-24(28)15-13-23)27(33)29-18-20-7-5-8-21(17-20)19-31-16-6-11-25(31)32/h2-5,7-10,12-15,17,26H,6,11,16,18-19H2,1H3,(H,29,33)
InChIKeyRJNZQZNLMFUMGV-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.88
Rot. Bonds7

About 1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea

1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea (PubChem CID 78890454) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
PubChem CID78890454
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
SMILESCN(C(=O)NCc1cccc(CN2CCCC2=O)c1)C(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H28FN3O2/c1-30(26(22-9-3-2-4-10-22)23-12-14-24(28)15-13-23)27(33)29-18-20-7-5-8-21(17-20)19-31-16-6-11-25(31)32/h2-5,7-10,12-15,17,26H,6,11,16,18-19H2,1H3,(H,29,33)
InChIKeyRJNZQZNLMFUMGV-UHFFFAOYSA-N
XLogP4.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea with MolForge

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Related Compounds

1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78881617
1-[(3-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38387385
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111229382
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111285443
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30302333
3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid
CID 45338450
1-[(4-fluorophenyl)methyl]-1-methyl-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea
CID 60614515
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111901887
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78870413
trans-(1R,2R)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131992
4-benzylidene-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 109414747
2,5-dimethyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]furan-3-carboxamide
CID 86981622

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea (CID 78890454) is 1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea is CN(C(=O)NCc1cccc(CN2CCCC2=O)c1)C(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The InChIKey is RJNZQZNLMFUMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-30(26(22-9-3-2-4-10-22)23-12-14-24(28)15-13-23)27(33)29-18-20-7-5-8-21(17-20)19-31-16-6-11-25(31)32/h2-5,7-10,12-15,17,26H,6,11,16,18-19H2,1H3,(H,29,33).
What are the key properties of 1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea has a molecular weight of 445.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-phenylmethyl]-1-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea is sourced from PubChem (CID 78890454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).