(1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide

C23H26F6N4O5S — CID 166169840

IUPAC(1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
SMILESO=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCCC[C@H]2CN1C(=O)c1csc(C(F)(F)F)n1)C(=O)COC(F)(F)F
InChIInChI=1S/C23H26F6N4O5S/c24-22(25,26)21-32-15(10-39-21)20(37)33-8-12-3-1-2-4-13(12)17(33)19(36)31-14(7-11-5-6-30-18(11)35)16(34)9-38-23(27,28)29/h10-14,17H,1-9H2,(H,30,35)(H,31,36)/t11-,12-,13-,14-,17-/m0/s1
InChIKeyHQGZEUDWPDYFNQ-DEEHTKSCSA-N
MW584.54 g/mol
LogP2.91
Rot. Bonds8

About (1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide

(1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide (PubChem CID 166169840) has the molecular formula C23H26F6N4O5S and a molecular weight of 584.54 g/mol. Its IUPAC name is (1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
PubChem CID166169840
Molecular FormulaC23H26F6N4O5S
Molecular Weight584.54 g/mol
Exact Mass584.15
IUPAC Name(1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
SMILESO=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCCC[C@H]2CN1C(=O)c1csc(C(F)(F)F)n1)C(=O)COC(F)(F)F
InChIInChI=1S/C23H26F6N4O5S/c24-22(25,26)21-32-15(10-39-21)20(37)33-8-12-3-1-2-4-13(12)17(33)19(36)31-14(7-11-5-6-30-18(11)35)16(34)9-38-23(27,28)29/h10-14,17H,1-9H2,(H,30,35)(H,31,36)/t11-,12-,13-,14-,17-/m0/s1
InChIKeyHQGZEUDWPDYFNQ-DEEHTKSCSA-N
XLogP2.91
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?
The IUPAC name of (1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide (CID 166169840) is (1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide.
What is the SMILES notation for (1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?
The canonical SMILES for (1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide is O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCCC[C@H]2CN1C(=O)c1csc(C(F)(F)F)n1)C(=O)COC(F)(F)F.
What is the InChIKey of (1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?
The InChIKey is HQGZEUDWPDYFNQ-DEEHTKSCSA-N. The full InChI is InChI=1S/C23H26F6N4O5S/c24-22(25,26)21-32-15(10-39-21)20(37)33-8-12-3-1-2-4-13(12)17(33)19(36)31-14(7-11-5-6-30-18(11)35)16(34)9-38-23(27,28)29/h10-14,17H,1-9H2,(H,30,35)(H,31,36)/t11-,12-,13-,14-,17-/m0/s1.
What are the key properties of (1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?
(1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide has a molecular weight of 584.54 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aS)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide is sourced from PubChem (CID 166169840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).