1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea

C23H20F5N3O3 — CID 46191563

IUPAC1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(OC(F)(F)F)cccc43)cccc2cn1
InChIInChI=1S/C23H20F5N3O3/c1-13-8-16-14(10-29-13)4-2-6-17(16)30-21(32)31-18-9-22(11-24,12-25)34-20-15(18)5-3-7-19(20)33-23(26,27)28/h2-8,10,18H,9,11-12H2,1H3,(H2,30,31,32)/t18-/m1/s1
InChIKeyNCTHKPLEGMZRNY-GOSISDBHSA-N
MW481.42 g/mol
LogP5.76
Rot. Bonds5

About 1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea

1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea (PubChem CID 46191563) has the molecular formula C23H20F5N3O3 and a molecular weight of 481.42 g/mol. Its IUPAC name is 1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
PubChem CID46191563
Molecular FormulaC23H20F5N3O3
Molecular Weight481.42 g/mol
Exact Mass481.14
IUPAC Name1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(OC(F)(F)F)cccc43)cccc2cn1
InChIInChI=1S/C23H20F5N3O3/c1-13-8-16-14(10-29-13)4-2-6-17(16)30-21(32)31-18-9-22(11-24,12-25)34-20-15(18)5-3-7-19(20)33-23(26,27)28/h2-8,10,18H,9,11-12H2,1H3,(H2,30,31,32)/t18-/m1/s1
InChIKeyNCTHKPLEGMZRNY-GOSISDBHSA-N
XLogP5.76
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
The IUPAC name of 1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea (CID 46191563) is 1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
The canonical SMILES for 1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea is Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(OC(F)(F)F)cccc43)cccc2cn1.
What is the InChIKey of 1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
The InChIKey is NCTHKPLEGMZRNY-GOSISDBHSA-N. The full InChI is InChI=1S/C23H20F5N3O3/c1-13-8-16-14(10-29-13)4-2-6-17(16)30-21(32)31-18-9-22(11-24,12-25)34-20-15(18)5-3-7-19(20)33-23(26,27)28/h2-8,10,18H,9,11-12H2,1H3,(H2,30,31,32)/t18-/m1/s1.
What are the key properties of 1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea has a molecular weight of 481.42 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea is sourced from PubChem (CID 46191563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).