N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

C27H39F6N3O6 — CID 155831004

About N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831004) has the molecular formula C27H39F6N3O6 and a molecular weight of 615.61 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831004
• Molecular Formula: C27H39F6N3O6
• Molecular Weight: 615.61 g/mol
• Exact Mass: 615.27
• IUPAC Name: N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(CC)CCNC(=O)c1ccc2c(c1)C1(CCO2)CCN(C(C)C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H37N3O2.2C2HF3O2/c1-5-25(6-2)15-12-24-22(27)19-7-8-21-20(17-19)23(11-16-28-21)9-13-26(14-10-23)18(3)4;2*3-2(4,5)1(6)7/h7-8,17-18H,5-6,9-16H2,1-4H3,(H,24,27);2*(H,6,7)
• InChIKey: DZBUOFKBVPPUIY-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155831004) is N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCN(CC)CCNC(=O)c1ccc2c(c1)C1(CCO2)CCN(C(C)C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DZBUOFKBVPPUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2.2C2HF3O2/c1-5-25(6-2)15-12-24-22(27)19-7-8-21-20(17-19)23(11-16-28-21)9-13-26(14-10-23)18(3)4;2*3-2(4,5)1(6)7/h7-8,17-18H,5-6,9-16H2,1-4H3,(H,24,27);2*(H,6,7).

What are the key properties of N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 615.61 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-1'-propan-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).