2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide

C26H32F6N2O4 — CID 58629619

IUPAC2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide
SMILESCC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(O)C2)CC[C@@H](N(C(=O)C(F)(F)F)C2CCOCC2)C1
InChIInChI=1S/C26H32F6N2O4/c1-15(2)24(8-5-19(12-24)34(23(37)26(30,31)32)18-6-9-38-10-7-18)22(36)33-13-16-11-17(25(27,28)29)3-4-20(16)21(35)14-33/h3-4,11,15,18-19,21,35H,5-10,12-14H2,1-2H3/t19-,21?,24+/m1/s1
InChIKeyNHSWOHGJOOLBOO-NZAJDZSASA-N
MW550.54 g/mol
LogP4.85
Rot. Bonds4

About 2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide

2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide (PubChem CID 58629619) has the molecular formula C26H32F6N2O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide
PubChem CID58629619
Molecular FormulaC26H32F6N2O4
Molecular Weight550.54 g/mol
Exact Mass550.23
IUPAC Name2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide
SMILESCC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(O)C2)CC[C@@H](N(C(=O)C(F)(F)F)C2CCOCC2)C1
InChIInChI=1S/C26H32F6N2O4/c1-15(2)24(8-5-19(12-24)34(23(37)26(30,31)32)18-6-9-38-10-7-18)22(36)33-13-16-11-17(25(27,28)29)3-4-20(16)21(35)14-33/h3-4,11,15,18-19,21,35H,5-10,12-14H2,1-2H3/t19-,21?,24+/m1/s1
InChIKeyNHSWOHGJOOLBOO-NZAJDZSASA-N
XLogP4.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide (CID 58629619) is 2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide is CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(O)C2)CC[C@@H](N(C(=O)C(F)(F)F)C2CCOCC2)C1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide?
The InChIKey is NHSWOHGJOOLBOO-NZAJDZSASA-N. The full InChI is InChI=1S/C26H32F6N2O4/c1-15(2)24(8-5-19(12-24)34(23(37)26(30,31)32)18-6-9-38-10-7-18)22(36)33-13-16-11-17(25(27,28)29)3-4-20(16)21(35)14-33/h3-4,11,15,18-19,21,35H,5-10,12-14H2,1-2H3/t19-,21?,24+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide?
2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide has a molecular weight of 550.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 58629619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).