3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea

C25H26FN3O — CID 86900844

IUPAC3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
SMILESCc1ccccc1CN(Cc1cccnc1)C(=O)NC(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C25H26FN3O/c1-18-5-2-3-7-22(18)17-29(16-19-6-4-14-27-15-19)25(30)28-24(20-8-9-20)21-10-12-23(26)13-11-21/h2-7,10-15,20,24H,8-9,16-17H2,1H3,(H,28,30)
InChIKeyIXWWGEQCNFWVTJ-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.39
Rot. Bonds7

About 3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea

3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 86900844) has the molecular formula C25H26FN3O and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
PubChem CID86900844
Molecular FormulaC25H26FN3O
Molecular Weight403.50 g/mol
Exact Mass403.21
IUPAC Name3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
SMILESCc1ccccc1CN(Cc1cccnc1)C(=O)NC(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C25H26FN3O/c1-18-5-2-3-7-22(18)17-29(16-19-6-4-14-27-15-19)25(30)28-24(20-8-9-20)21-10-12-23(26)13-11-21/h2-7,10-15,20,24H,8-9,16-17H2,1H3,(H,28,30)
InChIKeyIXWWGEQCNFWVTJ-UHFFFAOYSA-N
XLogP5.39
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 47848242
3-[(2R)-1-methoxypropan-2-yl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 95278483
1-[(2-methylphenyl)methyl]-3-pyridin-3-yl-1-(pyridin-3-ylmethyl)urea
CID 47075709
3-acetamido-3-(4-methylphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 55983104
1-(4-fluorophenyl)-5-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 55982722
3-(3-fluorophenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 76868208
N-[cyclopropyl-(3-methyl-2-pyridinyl)methyl]-2-pyridin-3-ylacetamide
CID 118791325
N-benzyl-N-ethyl-2-(4-fluorophenyl)-3-pyridin-3-ylpropanamide
CID 110296433
1-[(2-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)urea
CID 692924
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 55982460
N-[cyclopropyl-(4-fluorophenyl)methyl]-2-ethyl-6-methylaniline
CID 63448207
2-[(2-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418162

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea (CID 86900844) is 3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea is Cc1ccccc1CN(Cc1cccnc1)C(=O)NC(c1ccc(F)cc1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea?
The InChIKey is IXWWGEQCNFWVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O/c1-18-5-2-3-7-22(18)17-29(16-19-6-4-14-27-15-19)25(30)28-24(20-8-9-20)21-10-12-23(26)13-11-21/h2-7,10-15,20,24H,8-9,16-17H2,1H3,(H,28,30).
What are the key properties of 3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea?
3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 403.50 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 86900844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).