N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride

C28H32Cl4F6N4O2 — CID 86631392

About N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride

N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride (PubChem CID 86631392) has the molecular formula C28H32Cl4F6N4O2 and a molecular weight of 712.39 g/mol. Its IUPAC name is N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride
• PubChem CID: 86631392
• Molecular Formula: C28H32Cl4F6N4O2
• Molecular Weight: 712.39 g/mol
• Exact Mass: 710.12
• IUPAC Name: N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride
• SMILES: CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)CNC2CCNCC2)C[C@H]1c1ccc(Cl)c(Cl)c1.Cl.Cl
• InChI: InChI=1S/C28H30Cl2F6N4O2.2ClH/c1-39(26(42)17-10-18(27(31,32)33)13-19(11-17)28(34,35)36)24-6-9-40(25(41)14-38-20-4-7-37-8-5-20)15-21(24)16-2-3-22(29)23(30)12-16;;/h2-3,10-13,20-21,24,37-38H,4-9,14-15H2,1H3;2*1H/t21-,24+;;/m0../s1
• InChIKey: DUBOOLCRECTTPD-XPILPSHQSA-N
• XLogP: 6.67
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.39
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride?

The IUPAC name of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride (CID 86631392) is N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride.

What is the SMILES notation for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride?

The canonical SMILES for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)CNC2CCNCC2)C[C@H]1c1ccc(Cl)c(Cl)c1.Cl.Cl.

What is the InChIKey of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride?

The InChIKey is DUBOOLCRECTTPD-XPILPSHQSA-N. The full InChI is InChI=1S/C28H30Cl2F6N4O2.2ClH/c1-39(26(42)17-10-18(27(31,32)33)13-19(11-17)28(34,35)36)24-6-9-40(25(41)14-38-20-4-7-37-8-5-20)15-21(24)16-2-3-22(29)23(30)12-16;;/h2-3,10-13,20-21,24,37-38H,4-9,14-15H2,1H3;2*1H/t21-,24+;;/m0../s1.

What are the key properties of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride?

N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride has a molecular weight of 712.39 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride is sourced from PubChem (CID 86631392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).