1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea

C21H20FN3O — CID 26823673

IUPAC1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea
SMILESCC[C@@]1(C)Cc2ccccc2C(NC(=O)Nc2ccccc2F)=C1C#N
InChIInChI=1S/C21H20FN3O/c1-3-21(2)12-14-8-4-5-9-15(14)19(16(21)13-23)25-20(26)24-18-11-7-6-10-17(18)22/h4-11H,3,12H2,1-2H3,(H2,24,25,26)/t21-/m0/s1
InChIKeyIZISGPJFDLAKTR-NRFANRHFSA-N
MW349.41 g/mol
LogP4.85
Rot. Bonds3

About 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea

1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea (PubChem CID 26823673) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea
PubChem CID26823673
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea
SMILESCC[C@@]1(C)Cc2ccccc2C(NC(=O)Nc2ccccc2F)=C1C#N
InChIInChI=1S/C21H20FN3O/c1-3-21(2)12-14-8-4-5-9-15(14)19(16(21)13-23)25-20(26)24-18-11-7-6-10-17(18)22/h4-11H,3,12H2,1-2H3,(H2,24,25,26)/t21-/m0/s1
InChIKeyIZISGPJFDLAKTR-NRFANRHFSA-N
XLogP4.85
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea (CID 26823673) is 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea is CC[C@@]1(C)Cc2ccccc2C(NC(=O)Nc2ccccc2F)=C1C#N.
What is the InChIKey of 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea?
The InChIKey is IZISGPJFDLAKTR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-3-21(2)12-14-8-4-5-9-15(14)19(16(21)13-23)25-20(26)24-18-11-7-6-10-17(18)22/h4-11H,3,12H2,1-2H3,(H2,24,25,26)/t21-/m0/s1.
What are the key properties of 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea?
1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea has a molecular weight of 349.41 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 26823673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).