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

C22H20ClF2N3O2 — CID 46191504

IUPAC1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(Cl)cccc43)cccc2cn1
InChIInChI=1S/C22H20ClF2N3O2/c1-13-8-16-14(10-26-13)4-2-7-18(16)27-21(29)28-19-9-22(11-24,12-25)30-20-15(19)5-3-6-17(20)23/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/m1/s1
InChIKeyPJGBUBDNIKYDMR-LJQANCHMSA-N
MW431.87 g/mol
LogP5.52
Rot. Bonds4

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

1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea (PubChem CID 46191504) has the molecular formula C22H20ClF2N3O2 and a molecular weight of 431.87 g/mol. Its IUPAC name is 1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
PubChem CID46191504
Molecular FormulaC22H20ClF2N3O2
Molecular Weight431.87 g/mol
Exact Mass431.12
IUPAC Name1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(Cl)cccc43)cccc2cn1
InChIInChI=1S/C22H20ClF2N3O2/c1-13-8-16-14(10-26-13)4-2-7-18(16)27-21(29)28-19-9-22(11-24,12-25)30-20-15(19)5-3-6-17(20)23/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/m1/s1
InChIKeyPJGBUBDNIKYDMR-LJQANCHMSA-N
XLogP5.52
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.87
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
The IUPAC name of 1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea (CID 46191504) is 1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
The canonical SMILES for 1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea is Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(Cl)cccc43)cccc2cn1.
What is the InChIKey of 1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
The InChIKey is PJGBUBDNIKYDMR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20ClF2N3O2/c1-13-8-16-14(10-26-13)4-2-7-18(16)27-21(29)28-19-9-22(11-24,12-25)30-20-15(19)5-3-6-17(20)23/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/m1/s1.
What are the key properties of 1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea has a molecular weight of 431.87 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea is sourced from PubChem (CID 46191504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).