N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide

C51H56Cl2F3N7O3 — CID 118550345

IUPACN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide
SMILESCC(C)Oc1ccccc1-c1ccc(CNC2(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCNCC2)nc1
InChIInChI=1S/C51H56Cl2F3N7O3/c1-35(2)65-48-10-4-3-7-41(48)38-12-15-39(59-30-38)31-60-50(19-22-57-23-20-50)49(64)58-21-6-24-63-34-43(37-13-16-40(17-14-37)66-51(54,55)56)42-29-36(11-18-47(42)63)32-61-25-27-62(28-26-61)33-44-45(52)8-5-9-46(44)53/h3-5,7-18,29-30,34-35,57,60H,6,19-28,31-33H2,1-2H3,(H,58,64)
InChIKeyVGOLUBMAUJVLLL-UHFFFAOYSA-N
MW942.96 g/mol
LogP10.10
Rot. Bonds17

About N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide (PubChem CID 118550345) has the molecular formula C51H56Cl2F3N7O3 and a molecular weight of 942.96 g/mol. Its IUPAC name is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide
PubChem CID118550345
Molecular FormulaC51H56Cl2F3N7O3
Molecular Weight942.96 g/mol
Exact Mass941.38
IUPAC NameN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide
SMILESCC(C)Oc1ccccc1-c1ccc(CNC2(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCNCC2)nc1
InChIInChI=1S/C51H56Cl2F3N7O3/c1-35(2)65-48-10-4-3-7-41(48)38-12-15-39(59-30-38)31-60-50(19-22-57-23-20-50)49(64)58-21-6-24-63-34-43(37-13-16-40(17-14-37)66-51(54,55)56)42-29-36(11-18-47(42)63)32-61-25-27-62(28-26-61)33-44-45(52)8-5-9-46(44)53/h3-5,7-18,29-30,34-35,57,60H,6,19-28,31-33H2,1-2H3,(H,58,64)
InChIKeyVGOLUBMAUJVLLL-UHFFFAOYSA-N
XLogP10.10
TPSA95.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.96
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide?
The IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide (CID 118550345) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide is CC(C)Oc1ccccc1-c1ccc(CNC2(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCNCC2)nc1.
What is the InChIKey of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide?
The InChIKey is VGOLUBMAUJVLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56Cl2F3N7O3/c1-35(2)65-48-10-4-3-7-41(48)38-12-15-39(59-30-38)31-60-50(19-22-57-23-20-50)49(64)58-21-6-24-63-34-43(37-13-16-40(17-14-37)66-51(54,55)56)42-29-36(11-18-47(42)63)32-61-25-27-62(28-26-61)33-44-45(52)8-5-9-46(44)53/h3-5,7-18,29-30,34-35,57,60H,6,19-28,31-33H2,1-2H3,(H,58,64).
What are the key properties of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide?
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide has a molecular weight of 942.96 g/mol, XLogP of 10.10, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide is sourced from PubChem (CID 118550345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).