(2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C34H44F6N4O6 — CID 118089198

About (2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118089198) has the molecular formula C34H44F6N4O6 and a molecular weight of 718.74 g/mol. Its IUPAC name is (2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118089198
• Molecular Formula: C34H44F6N4O6
• Molecular Weight: 718.74 g/mol
• Exact Mass: 718.32
• IUPAC Name: (2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCC(N)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3ncccc3c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H42N4O2.2C2HF3O2/c1-2-26(31)21-10-12-22(13-11-21)30(36)34-18-16-25(20-7-4-3-5-8-20)28(34)29(35)33-24-14-15-27-23(19-24)9-6-17-32-27;2*3-2(4,5)1(6)7/h6,9,14-15,17,19-22,25-26,28H,2-5,7-8,10-13,16,18,31H2,1H3,(H,33,35);2*(H,6,7)/t21?,22?,25-,26?,28-;;/m0../s1
• InChIKey: SJNDTQCNYZLVDU-ZIINKOATSA-N
• XLogP: 6.78
• TPSA: 162.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.74
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 118089198) is (2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCC(N)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3ncccc3c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SJNDTQCNYZLVDU-ZIINKOATSA-N. The full InChI is InChI=1S/C30H42N4O2.2C2HF3O2/c1-2-26(31)21-10-12-22(13-11-21)30(36)34-18-16-25(20-7-4-3-5-8-20)28(34)29(35)33-24-14-15-27-23(19-24)9-6-17-32-27;2*3-2(4,5)1(6)7/h6,9,14-15,17,19-22,25-26,28H,2-5,7-8,10-13,16,18,31H2,1H3,(H,33,35);2*(H,6,7)/t21?,22?,25-,26?,28-;;/m0../s1.

What are the key properties of (2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 718.74 g/mol, XLogP of 6.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118089198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).