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

C52H57Cl2F3N6O3 — CID 122471409

IUPACN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-carboxamide
SMILESCC(C)Oc1ccccc1-c1ccc(CNC2(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCCCC2)nc1
InChIInChI=1S/C52H57Cl2F3N6O3/c1-36(2)65-49-13-5-4-10-42(49)39-15-18-40(59-31-39)32-60-51(22-6-3-7-23-51)50(64)58-24-9-25-63-35-44(38-16-19-41(20-17-38)66-52(55,56)57)43-30-37(14-21-48(43)63)33-61-26-28-62(29-27-61)34-45-46(53)11-8-12-47(45)54/h4-5,8,10-21,30-31,35-36,60H,3,6-7,9,22-29,32-34H2,1-2H3,(H,58,64)
InChIKeyFBJOXSHZWXQHTO-UHFFFAOYSA-N
MW941.97 g/mol
LogP11.68
Rot. Bonds17

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

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-carboxamide (PubChem CID 122471409) has the molecular formula C52H57Cl2F3N6O3 and a molecular weight of 941.97 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]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-carboxamide
PubChem CID122471409
Molecular FormulaC52H57Cl2F3N6O3
Molecular Weight941.97 g/mol
Exact Mass940.38
IUPAC NameN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-carboxamide
SMILESCC(C)Oc1ccccc1-c1ccc(CNC2(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCCCC2)nc1
InChIInChI=1S/C52H57Cl2F3N6O3/c1-36(2)65-49-13-5-4-10-42(49)39-15-18-40(59-31-39)32-60-51(22-6-3-7-23-51)50(64)58-24-9-25-63-35-44(38-16-19-41(20-17-38)66-52(55,56)57)43-30-37(14-21-48(43)63)33-61-26-28-62(29-27-61)34-45-46(53)11-8-12-47(45)54/h4-5,8,10-21,30-31,35-36,60H,3,6-7,9,22-29,32-34H2,1-2H3,(H,58,64)
InChIKeyFBJOXSHZWXQHTO-UHFFFAOYSA-N
XLogP11.68
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.97
LogP ≤ 511.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-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]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-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]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-carboxamide (CID 122471409) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-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]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-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]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-carboxamide is CC(C)Oc1ccccc1-c1ccc(CNC2(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCCCC2)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]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-carboxamide?
The InChIKey is FBJOXSHZWXQHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57Cl2F3N6O3/c1-36(2)65-49-13-5-4-10-42(49)39-15-18-40(59-31-39)32-60-51(22-6-3-7-23-51)50(64)58-24-9-25-63-35-44(38-16-19-41(20-17-38)66-52(55,56)57)43-30-37(14-21-48(43)63)33-61-26-28-62(29-27-61)34-45-46(53)11-8-12-47(45)54/h4-5,8,10-21,30-31,35-36,60H,3,6-7,9,22-29,32-34H2,1-2H3,(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]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-carboxamide?
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-carboxamide has a molecular weight of 941.97 g/mol, XLogP of 11.68, 17 rotatable bonds, 2 hydrogen bond donors, and 8 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]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 122471409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).