(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H17F7N2O — CID 90655364

IUPAC(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@H](NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F
InChIInChI=1S/C20H17F7N2O/c1-11(19(22,23)24)28-18(30)29-9-8-12-4-2-3-5-14(12)17(29)13-6-7-15(16(21)10-13)20(25,26)27/h2-7,10-11,17H,8-9H2,1H3,(H,28,30)/t11-,17+/m0/s1
InChIKeyDUXMKWWZEUJFIF-APPDUMDISA-N
MW434.36 g/mol
LogP5.45
Rot. Bonds2

About (1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 90655364) has the molecular formula C20H17F7N2O and a molecular weight of 434.36 g/mol. Its IUPAC name is (1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID90655364
Molecular FormulaC20H17F7N2O
Molecular Weight434.36 g/mol
Exact Mass434.12
IUPAC Name(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@H](NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F
InChIInChI=1S/C20H17F7N2O/c1-11(19(22,23)24)28-18(30)29-9-8-12-4-2-3-5-14(12)17(29)13-6-7-15(16(21)10-13)20(25,26)27/h2-7,10-11,17H,8-9H2,1H3,(H,28,30)/t11-,17+/m0/s1
InChIKeyDUXMKWWZEUJFIF-APPDUMDISA-N
XLogP5.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 90655364) is (1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is C[C@H](NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F.
What is the InChIKey of (1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is DUXMKWWZEUJFIF-APPDUMDISA-N. The full InChI is InChI=1S/C20H17F7N2O/c1-11(19(22,23)24)28-18(30)29-9-8-12-4-2-3-5-14(12)17(29)13-6-7-15(16(21)10-13)20(25,26)27/h2-7,10-11,17H,8-9H2,1H3,(H,28,30)/t11-,17+/m0/s1.
What are the key properties of (1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 434.36 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 90655364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).