1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide

C23H27F3N2O — CID 140555357

IUPAC1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide
SMILESC[C@@H](C(C)(C)C)C1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCN1C(N)=O
InChIInChI=1S/C23H27F3N2O/c1-15(21(2,3)4)22(17-9-11-18(12-10-17)23(24,25)26)19-8-6-5-7-16(19)13-14-28(22)20(27)29/h5-12,15H,13-14H2,1-4H3,(H2,27,29)/t15-,22?/m0/s1
InChIKeyVDDLJAKRZXQNGI-UEDXYCIISA-N
MW404.48 g/mol
LogP5.57
Rot. Bonds2

About 1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide

1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide (PubChem CID 140555357) has the molecular formula C23H27F3N2O and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide
PubChem CID140555357
Molecular FormulaC23H27F3N2O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide
SMILESC[C@@H](C(C)(C)C)C1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCN1C(N)=O
InChIInChI=1S/C23H27F3N2O/c1-15(21(2,3)4)22(17-9-11-18(12-10-17)23(24,25)26)19-8-6-5-7-16(19)13-14-28(22)20(27)29/h5-12,15H,13-14H2,1-4H3,(H2,27,29)/t15-,22?/m0/s1
InChIKeyVDDLJAKRZXQNGI-UEDXYCIISA-N
XLogP5.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide?
The IUPAC name of 1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide (CID 140555357) is 1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide.
What is the SMILES notation for 1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide?
The canonical SMILES for 1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide is C[C@@H](C(C)(C)C)C1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCN1C(N)=O.
What is the InChIKey of 1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide?
The InChIKey is VDDLJAKRZXQNGI-UEDXYCIISA-N. The full InChI is InChI=1S/C23H27F3N2O/c1-15(21(2,3)4)22(17-9-11-18(12-10-17)23(24,25)26)19-8-6-5-7-16(19)13-14-28(22)20(27)29/h5-12,15H,13-14H2,1-4H3,(H2,27,29)/t15-,22?/m0/s1.
What are the key properties of 1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide?
1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide has a molecular weight of 404.48 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide is sourced from PubChem (CID 140555357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).