1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea

C18H17F2N3O2 — CID 659702

IUPAC1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)N(C1=NCCC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H17F2N3O2/c19-17(20)25-15-10-8-14(9-11-15)23(16-7-4-12-21-16)18(24)22-13-5-2-1-3-6-13/h1-3,5-6,8-11,17H,4,7,12H2,(H,22,24)
InChIKeyGUPWJUFLTCKZTG-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.52
Rot. Bonds4

About 1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea

1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea (PubChem CID 659702) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea
PubChem CID659702
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Name1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)N(C1=NCCC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H17F2N3O2/c19-17(20)25-15-10-8-14(9-11-15)23(16-7-4-12-21-16)18(24)22-13-5-2-1-3-6-13/h1-3,5-6,8-11,17H,4,7,12H2,(H,22,24)
InChIKeyGUPWJUFLTCKZTG-UHFFFAOYSA-N
XLogP4.52
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea (CID 659702) is 1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea is O=C(Nc1ccccc1)N(C1=NCCC1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea?
The InChIKey is GUPWJUFLTCKZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c19-17(20)25-15-10-8-14(9-11-15)23(16-7-4-12-21-16)18(24)22-13-5-2-1-3-6-13/h1-3,5-6,8-11,17H,4,7,12H2,(H,22,24).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea?
1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea has a molecular weight of 345.35 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea is sourced from PubChem (CID 659702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).