1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea

C25H25F2N3O2 — CID 156596220

IUPAC1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea
SMILESCc1cnc(-c2ccccc2)c(NC(=O)NC2c3cc(F)c(F)cc3C(C)(C)CC2O)c1
InChIInChI=1S/C25H25F2N3O2/c1-14-9-20(22(28-13-14)15-7-5-4-6-8-15)29-24(32)30-23-16-10-18(26)19(27)11-17(16)25(2,3)12-21(23)31/h4-11,13,21,23,31H,12H2,1-3H3,(H2,29,30,32)
InChIKeyZLLGBLKBCFUFLQ-UHFFFAOYSA-N
MW437.49 g/mol
LogP5.24
Rot. Bonds3

About 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea

1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea (PubChem CID 156596220) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea
PubChem CID156596220
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Name1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea
SMILESCc1cnc(-c2ccccc2)c(NC(=O)NC2c3cc(F)c(F)cc3C(C)(C)CC2O)c1
InChIInChI=1S/C25H25F2N3O2/c1-14-9-20(22(28-13-14)15-7-5-4-6-8-15)29-24(32)30-23-16-10-18(26)19(27)11-17(16)25(2,3)12-21(23)31/h4-11,13,21,23,31H,12H2,1-3H3,(H2,29,30,32)
InChIKeyZLLGBLKBCFUFLQ-UHFFFAOYSA-N
XLogP5.24
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea?
The IUPAC name of 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea (CID 156596220) is 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea.
What is the SMILES notation for 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea?
The canonical SMILES for 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea is Cc1cnc(-c2ccccc2)c(NC(=O)NC2c3cc(F)c(F)cc3C(C)(C)CC2O)c1.
What is the InChIKey of 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea?
The InChIKey is ZLLGBLKBCFUFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c1-14-9-20(22(28-13-14)15-7-5-4-6-8-15)29-24(32)30-23-16-10-18(26)19(27)11-17(16)25(2,3)12-21(23)31/h4-11,13,21,23,31H,12H2,1-3H3,(H2,29,30,32).
What are the key properties of 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea?
1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea has a molecular weight of 437.49 g/mol, XLogP of 5.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea is sourced from PubChem (CID 156596220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).