1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea

C22H27FN2O — CID 97018870

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N[C@H]1CCc2cc(F)ccc21
InChIInChI=1S/C22H27FN2O/c1-13(2)17-6-5-7-18(14(3)4)21(17)25-22(26)24-20-11-8-15-12-16(23)9-10-19(15)20/h5-7,9-10,12-14,20H,8,11H2,1-4H3,(H2,24,25,26)/t20-/m0/s1
InChIKeyXVVNKTMZAFNOKV-FQEVSTJZSA-N
MW354.47 g/mol
LogP5.88
Rot. Bonds4

About 1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea (PubChem CID 97018870) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea
PubChem CID97018870
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N[C@H]1CCc2cc(F)ccc21
InChIInChI=1S/C22H27FN2O/c1-13(2)17-6-5-7-18(14(3)4)21(17)25-22(26)24-20-11-8-15-12-16(23)9-10-19(15)20/h5-7,9-10,12-14,20H,8,11H2,1-4H3,(H2,24,25,26)/t20-/m0/s1
InChIKeyXVVNKTMZAFNOKV-FQEVSTJZSA-N
XLogP5.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea (CID 97018870) is 1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)N[C@H]1CCc2cc(F)ccc21.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea?
The InChIKey is XVVNKTMZAFNOKV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-13(2)17-6-5-7-18(14(3)4)21(17)25-22(26)24-20-11-8-15-12-16(23)9-10-19(15)20/h5-7,9-10,12-14,20H,8,11H2,1-4H3,(H2,24,25,26)/t20-/m0/s1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea has a molecular weight of 354.47 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea is sourced from PubChem (CID 97018870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).