N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid)

C32H37ClF6N4O6 — CID 87998873

About N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid)

N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87998873) has the molecular formula C32H37ClF6N4O6 and a molecular weight of 723.11 g/mol. Its IUPAC name is N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87998873
• Molecular Formula: C32H37ClF6N4O6
• Molecular Weight: 723.11 g/mol
• Exact Mass: 722.23
• IUPAC Name: N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCCC(=O)NC(C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21)C(C)c1c[nH]c2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H35ClN4O2.2C2HF3O2/c1-5-8-26(34)31-27(18(2)23-15-30-24-10-7-6-9-22(23)24)28(35)33-17-19(16-32(3)4)13-20-14-21(29)11-12-25(20)33;2*3-2(4,5)1(6)7/h6-7,9-12,14-15,18-19,27,30H,5,8,13,16-17H2,1-4H3,(H,31,34);2*(H,6,7)/t18?,19-,27?;;/m1../s1
• InChIKey: LYDZYZOWDVJLLF-HDZSYACTSA-N
• XLogP: 6.24
• TPSA: 143.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.11
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid) (CID 87998873) is N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid) is CCCC(=O)NC(C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21)C(C)c1c[nH]c2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LYDZYZOWDVJLLF-HDZSYACTSA-N. The full InChI is InChI=1S/C28H35ClN4O2.2C2HF3O2/c1-5-8-26(34)31-27(18(2)23-15-30-24-10-7-6-9-22(23)24)28(35)33-17-19(16-32(3)4)13-20-14-21(29)11-12-25(20)33;2*3-2(4,5)1(6)7/h6-7,9-12,14-15,18-19,27,30H,5,8,13,16-17H2,1-4H3,(H,31,34);2*(H,6,7)/t18?,19-,27?;;/m1../s1.

What are the key properties of N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid)?

N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 723.11 g/mol, XLogP of 6.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87998873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).