(3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

C25H23F3N2O3S — CID 155531686

IUPAC(3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(OC(F)(F)F)c2)[C@H]1c1cccs1
InChIInChI=1S/C25H23F3N2O3S/c1-15(2)14-30-22(20-11-6-12-34-20)21(18-9-3-4-10-19(18)24(30)32)23(31)29-16-7-5-8-17(13-16)33-25(26,27)28/h3-13,15,21-22H,14H2,1-2H3,(H,29,31)/t21-,22+/m0/s1
InChIKeyIJHKRFKSHQKNAD-FCHUYYIVSA-N
MW488.53 g/mol
LogP6.22
Rot. Bonds6

About (3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 155531686) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is (3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID155531686
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name(3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(OC(F)(F)F)c2)[C@H]1c1cccs1
InChIInChI=1S/C25H23F3N2O3S/c1-15(2)14-30-22(20-11-6-12-34-20)21(18-9-3-4-10-19(18)24(30)32)23(31)29-16-7-5-8-17(13-16)33-25(26,27)28/h3-13,15,21-22H,14H2,1-2H3,(H,29,31)/t21-,22+/m0/s1
InChIKeyIJHKRFKSHQKNAD-FCHUYYIVSA-N
XLogP6.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 155531686) is (3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(OC(F)(F)F)c2)[C@H]1c1cccs1.
What is the InChIKey of (3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is IJHKRFKSHQKNAD-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c1-15(2)14-30-22(20-11-6-12-34-20)21(18-9-3-4-10-19(18)24(30)32)23(31)29-16-7-5-8-17(13-16)33-25(26,27)28/h3-13,15,21-22H,14H2,1-2H3,(H,29,31)/t21-,22+/m0/s1.
What are the key properties of (3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 488.53 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 155531686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).