1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea

C22H20F3N3O3 — CID 71610544

IUPAC1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
SMILESCn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4ccc(F)cc43)cccc21
InChIInChI=1S/C22H20F3N3O3/c1-28-18-4-2-3-16(14(18)6-8-20(28)29)26-21(30)27-17-10-22(11-23,12-24)31-19-7-5-13(25)9-15(17)19/h2-9,17H,10-12H2,1H3,(H2,26,27,30)/t17-/m1/s1
InChIKeyLWRFMRJHGHEYBE-QGZVFWFLSA-N
MW431.41 g/mol
LogP4.00
Rot. Bonds4

About 1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea

1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea (PubChem CID 71610544) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
PubChem CID71610544
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
SMILESCn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4ccc(F)cc43)cccc21
InChIInChI=1S/C22H20F3N3O3/c1-28-18-4-2-3-16(14(18)6-8-20(28)29)26-21(30)27-17-10-22(11-23,12-24)31-19-7-5-13(25)9-15(17)19/h2-9,17H,10-12H2,1H3,(H2,26,27,30)/t17-/m1/s1
InChIKeyLWRFMRJHGHEYBE-QGZVFWFLSA-N
XLogP4.00
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The IUPAC name of 1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea (CID 71610544) is 1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea.
What is the SMILES notation for 1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The canonical SMILES for 1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea is Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4ccc(F)cc43)cccc21.
What is the InChIKey of 1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The InChIKey is LWRFMRJHGHEYBE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-28-18-4-2-3-16(14(18)6-8-20(28)29)26-21(30)27-17-10-22(11-23,12-24)31-19-7-5-13(25)9-15(17)19/h2-9,17H,10-12H2,1H3,(H2,26,27,30)/t17-/m1/s1.
What are the key properties of 1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea has a molecular weight of 431.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea is sourced from PubChem (CID 71610544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).