1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol

C25H27F3N2O — CID 11611666

IUPAC1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
SMILESCc1ccc2c(NCC(O)(CC3(C)CCCc4ccccc43)C(F)(F)F)cccc2n1
InChIInChI=1S/C25H27F3N2O/c1-17-12-13-19-21(10-5-11-22(19)30-17)29-16-24(31,25(26,27)28)15-23(2)14-6-8-18-7-3-4-9-20(18)23/h3-5,7,9-13,29,31H,6,8,14-16H2,1-2H3
InChIKeyDHLZHFIJSYWCJK-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.93
Rot. Bonds5

About 1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol

1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol (PubChem CID 11611666) has the molecular formula C25H27F3N2O and a molecular weight of 428.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
PubChem CID11611666
Molecular FormulaC25H27F3N2O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
SMILESCc1ccc2c(NCC(O)(CC3(C)CCCc4ccccc43)C(F)(F)F)cccc2n1
InChIInChI=1S/C25H27F3N2O/c1-17-12-13-19-21(10-5-11-22(19)30-17)29-16-24(31,25(26,27)28)15-23(2)14-6-8-18-7-3-4-9-20(18)23/h3-5,7,9-13,29,31H,6,8,14-16H2,1-2H3
InChIKeyDHLZHFIJSYWCJK-UHFFFAOYSA-N
XLogP5.93
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol (CID 11611666) is 1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol is Cc1ccc2c(NCC(O)(CC3(C)CCCc4ccccc43)C(F)(F)F)cccc2n1.
What is the InChIKey of 1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?
The InChIKey is DHLZHFIJSYWCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O/c1-17-12-13-19-21(10-5-11-22(19)30-17)29-16-24(31,25(26,27)28)15-23(2)14-6-8-18-7-3-4-9-20(18)23/h3-5,7,9-13,29,31H,6,8,14-16H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?
1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol has a molecular weight of 428.50 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylquinolin-5-yl)amino]propan-2-ol is sourced from PubChem (CID 11611666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).