ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate

C30H31F5N2O5 — CID 71135147

About ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate

ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate (PubChem CID 71135147) has the molecular formula C30H31F5N2O5 and a molecular weight of 594.58 g/mol. Its IUPAC name is ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate
• PubChem CID: 71135147
• Molecular Formula: C30H31F5N2O5
• Molecular Weight: 594.58 g/mol
• Exact Mass: 594.22
• IUPAC Name: ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)N(C1CC1)C1c2cc(C(F)F)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCCC21
• InChI: InChI=1S/C30H31F5N2O5/c1-2-41-26(39)15-14-25(38)36(19-9-10-19)27-21-4-3-5-23(21)37(24-13-8-18(28(31)32)16-22(24)27)29(40)17-6-11-20(12-7-17)42-30(33,34)35/h6-8,11-13,16,19,21,23,27-28H,2-5,9-10,14-15H2,1H3
• InChIKey: UWMHFTFWDRNFBM-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate (CID 71135147) is ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(C1CC1)C1c2cc(C(F)F)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCCC21.

What is the InChIKey of ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate?

The InChIKey is UWMHFTFWDRNFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F5N2O5/c1-2-41-26(39)15-14-25(38)36(19-9-10-19)27-21-4-3-5-23(21)37(24-13-8-18(28(31)32)16-22(24)27)29(40)17-6-11-20(12-7-17)42-30(33,34)35/h6-8,11-13,16,19,21,23,27-28H,2-5,9-10,14-15H2,1H3.

What are the key properties of ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate?

ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate has a molecular weight of 594.58 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 71135147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).