1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea

C19H17F6N3O — CID 54438759

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
SMILESCN1CCc2c(cccc2NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H17F6N3O/c1-28-6-5-15-11(10-28)3-2-4-16(15)27-17(29)26-14-8-12(18(20,21)22)7-13(9-14)19(23,24)25/h2-4,7-9H,5-6,10H2,1H3,(H2,26,27,29)
InChIKeyWMPBIRNHVODYBW-UHFFFAOYSA-N
MW417.35 g/mol
LogP5.36
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea (PubChem CID 54438759) has the molecular formula C19H17F6N3O and a molecular weight of 417.35 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
PubChem CID54438759
Molecular FormulaC19H17F6N3O
Molecular Weight417.35 g/mol
Exact Mass417.13
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
SMILESCN1CCc2c(cccc2NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H17F6N3O/c1-28-6-5-15-11(10-28)3-2-4-16(15)27-17(29)26-14-8-12(18(20,21)22)7-13(9-14)19(23,24)25/h2-4,7-9H,5-6,10H2,1H3,(H2,26,27,29)
InChIKeyWMPBIRNHVODYBW-UHFFFAOYSA-N
XLogP5.36
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea (CID 54438759) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea is CN1CCc2c(cccc2NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The InChIKey is WMPBIRNHVODYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3O/c1-28-6-5-15-11(10-28)3-2-4-16(15)27-17(29)26-14-8-12(18(20,21)22)7-13(9-14)19(23,24)25/h2-4,7-9H,5-6,10H2,1H3,(H2,26,27,29).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea has a molecular weight of 417.35 g/mol, XLogP of 5.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea is sourced from PubChem (CID 54438759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).