4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide

C35H39Cl2F3N6O2 — CID 129185755

About 4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide

4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide (PubChem CID 129185755) has the molecular formula C35H39Cl2F3N6O2 and a molecular weight of 703.64 g/mol. Its IUPAC name is 4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide
• PubChem CID: 129185755
• Molecular Formula: C35H39Cl2F3N6O2
• Molecular Weight: 703.64 g/mol
• Exact Mass: 702.25
• IUPAC Name: 4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide
• SMILES: NC1(C(=O)NCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1
• InChI: InChI=1S/C35H39Cl2F3N6O2/c36-30-2-1-3-31(37)29(30)22-45-18-16-44(17-19-45)21-24-4-9-32-27(20-24)28(25-5-7-26(8-6-25)48-35(38,39)40)23-46(32)15-14-43-33(47)34(41)10-12-42-13-11-34/h1-9,20,23,42H,10-19,21-22,41H2,(H,43,47)
• InChIKey: FSEISZYSDKYUKV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 87.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.64
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide (CID 129185755) is 4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide is NC1(C(=O)NCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1.

What is the InChIKey of 4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide?

The InChIKey is FSEISZYSDKYUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2F3N6O2/c36-30-2-1-3-31(37)29(30)22-45-18-16-44(17-19-45)21-24-4-9-32-27(20-24)28(25-5-7-26(8-6-25)48-35(38,39)40)23-46(32)15-14-43-33(47)34(41)10-12-42-13-11-34/h1-9,20,23,42H,10-19,21-22,41H2,(H,43,47).

What are the key properties of 4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide?

4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 703.64 g/mol, XLogP of 6.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).