6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide

C33H31Cl2F3N4O6S — CID 138602473

About 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide

6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide (PubChem CID 138602473) has the molecular formula C33H31Cl2F3N4O6S and a molecular weight of 739.60 g/mol. Its IUPAC name is 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide
• PubChem CID: 138602473
• Molecular Formula: C33H31Cl2F3N4O6S
• Molecular Weight: 739.60 g/mol
• Exact Mass: 738.13
• IUPAC Name: 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide
• SMILES: CS(=O)(=O)NC(=O)c1cc(C(F)(F)F)c2cc(OCC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1
• InChI: InChI=1S/C33H31Cl2F3N4O6S/c1-49(44,45)42-30(43)26-13-22(33(36,37)38)20-12-19(4-5-25(20)40-26)46-17-31-6-9-32(10-7-31,11-8-31)47-16-21-28(41-48-29(21)18-2-3-18)27-23(34)14-39-15-24(27)35/h4-5,12-15,18H,2-3,6-11,16-17H2,1H3,(H,42,43)
• InChIKey: JQAWTOGHWFIYHD-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 133.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.60
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide?

The IUPAC name of 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide (CID 138602473) is 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide.

What is the SMILES notation for 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide?

The canonical SMILES for 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide is CS(=O)(=O)NC(=O)c1cc(C(F)(F)F)c2cc(OCC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1.

What is the InChIKey of 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide?

The InChIKey is JQAWTOGHWFIYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2F3N4O6S/c1-49(44,45)42-30(43)26-13-22(33(36,37)38)20-12-19(4-5-25(20)40-26)46-17-31-6-9-32(10-7-31,11-8-31)47-16-21-28(41-48-29(21)18-2-3-18)27-23(34)14-39-15-24(27)35/h4-5,12-15,18H,2-3,6-11,16-17H2,1H3,(H,42,43).

What are the key properties of 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide?

6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide has a molecular weight of 739.60 g/mol, XLogP of 7.87, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide is sourced from PubChem (CID 138602473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).