1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea

C22H23F3N4O3 — CID 71611616

IUPAC1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea
SMILESCN1Cc2ccc(NC(=O)N[C@@H]3CC(C)(C)Oc4c3cccc4C(F)(F)F)cc2NC1=O
InChIInChI=1S/C22H23F3N4O3/c1-21(2)10-17(14-5-4-6-15(18(14)32-21)22(23,24)25)27-19(30)26-13-8-7-12-11-29(3)20(31)28-16(12)9-13/h4-9,17H,10-11H2,1-3H3,(H,28,31)(H2,26,27,30)/t17-/m1/s1
InChIKeyCMFIMNXFYLIYQD-QGZVFWFLSA-N
MW448.45 g/mol
LogP5.11
Rot. Bonds2

About 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea

1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea (PubChem CID 71611616) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea.

Molecular Properties

Compound Name1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea
PubChem CID71611616
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea
SMILESCN1Cc2ccc(NC(=O)N[C@@H]3CC(C)(C)Oc4c3cccc4C(F)(F)F)cc2NC1=O
InChIInChI=1S/C22H23F3N4O3/c1-21(2)10-17(14-5-4-6-15(18(14)32-21)22(23,24)25)27-19(30)26-13-8-7-12-11-29(3)20(31)28-16(12)9-13/h4-9,17H,10-11H2,1-3H3,(H,28,31)(H2,26,27,30)/t17-/m1/s1
InChIKeyCMFIMNXFYLIYQD-QGZVFWFLSA-N
XLogP5.11
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea?
The IUPAC name of 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea (CID 71611616) is 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea.
What is the SMILES notation for 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea?
The canonical SMILES for 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea is CN1Cc2ccc(NC(=O)N[C@@H]3CC(C)(C)Oc4c3cccc4C(F)(F)F)cc2NC1=O.
What is the InChIKey of 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea?
The InChIKey is CMFIMNXFYLIYQD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-21(2)10-17(14-5-4-6-15(18(14)32-21)22(23,24)25)27-19(30)26-13-8-7-12-11-29(3)20(31)28-16(12)9-13/h4-9,17H,10-11H2,1-3H3,(H,28,31)(H2,26,27,30)/t17-/m1/s1.
What are the key properties of 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea?
1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea has a molecular weight of 448.45 g/mol, XLogP of 5.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)urea is sourced from PubChem (CID 71611616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).