N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid

C35H42F3N3O3 — CID 44536140

About N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid

N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 44536140) has the molecular formula C35H42F3N3O3 and a molecular weight of 609.73 g/mol. Its IUPAC name is N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536140
• Molecular Formula: C35H42F3N3O3
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.32
• IUPAC Name: N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CC(=O)N(Cc1ccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)cc1)C1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H41N3O.C2HF3O2/c1-24(2)19-33(37)36(32-15-17-34-18-16-32)23-26-9-13-28(14-10-26)27-11-7-25(8-12-27)22-35-31-20-29-5-3-4-6-30(29)21-31;3-2(4,5)1(6)7/h3-14,24,31-32,34-35H,15-23H2,1-2H3;(H,6,7)
• InChIKey: YXGDXGLWSWFWHF-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid (CID 44536140) is N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid is CC(C)CC(=O)N(Cc1ccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)cc1)C1CCNCC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid?

The InChIKey is YXGDXGLWSWFWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O.C2HF3O2/c1-24(2)19-33(37)36(32-15-17-34-18-16-32)23-26-9-13-28(14-10-26)27-11-7-25(8-12-27)22-35-31-20-29-5-3-4-6-30(29)21-31;3-2(4,5)1(6)7/h3-14,24,31-32,34-35H,15-23H2,1-2H3;(H,6,7).

What are the key properties of N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid?

N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 609.73 g/mol, XLogP of 6.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).