1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide

C51H55Cl2F2N5O3 — CID 122471410

IUPAC1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide
SMILESO=C(NCCCn1cc(-c2cccc(F)c2)c2c(CN3CCN(CCOc4ccc(Cl)cc4)CC3)cccc21)C1(NCc2ccc(OCc3ccc(F)cc3)c(Cl)c2)CCCCC1
InChIInChI=1S/C51H55Cl2F2N5O3/c52-41-14-18-44(19-15-41)62-30-29-58-25-27-59(28-26-58)34-40-8-5-10-47-49(40)45(39-7-4-9-43(55)32-39)35-60(47)24-6-23-56-50(61)51(21-2-1-3-22-51)57-33-38-13-20-48(46(53)31-38)63-36-37-11-16-42(54)17-12-37/h4-5,7-20,31-32,35,57H,1-3,6,21-30,33-34,36H2,(H,56,61)
InChIKeyPQAHIWZOZACVOP-UHFFFAOYSA-N
MW894.94 g/mol
LogP10.67
Rot. Bonds18

About 1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide

1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide (PubChem CID 122471410) has the molecular formula C51H55Cl2F2N5O3 and a molecular weight of 894.94 g/mol. Its IUPAC name is 1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide
PubChem CID122471410
Molecular FormulaC51H55Cl2F2N5O3
Molecular Weight894.94 g/mol
Exact Mass893.37
IUPAC Name1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide
SMILESO=C(NCCCn1cc(-c2cccc(F)c2)c2c(CN3CCN(CCOc4ccc(Cl)cc4)CC3)cccc21)C1(NCc2ccc(OCc3ccc(F)cc3)c(Cl)c2)CCCCC1
InChIInChI=1S/C51H55Cl2F2N5O3/c52-41-14-18-44(19-15-41)62-30-29-58-25-27-59(28-26-58)34-40-8-5-10-47-49(40)45(39-7-4-9-43(55)32-39)35-60(47)24-6-23-56-50(61)51(21-2-1-3-22-51)57-33-38-13-20-48(46(53)31-38)63-36-37-11-16-42(54)17-12-37/h4-5,7-20,31-32,35,57H,1-3,6,21-30,33-34,36H2,(H,56,61)
InChIKeyPQAHIWZOZACVOP-UHFFFAOYSA-N
XLogP10.67
TPSA71.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.94
LogP ≤ 510.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide (CID 122471410) is 1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide is O=C(NCCCn1cc(-c2cccc(F)c2)c2c(CN3CCN(CCOc4ccc(Cl)cc4)CC3)cccc21)C1(NCc2ccc(OCc3ccc(F)cc3)c(Cl)c2)CCCCC1.
What is the InChIKey of 1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide?
The InChIKey is PQAHIWZOZACVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55Cl2F2N5O3/c52-41-14-18-44(19-15-41)62-30-29-58-25-27-59(28-26-58)34-40-8-5-10-47-49(40)45(39-7-4-9-43(55)32-39)35-60(47)24-6-23-56-50(61)51(21-2-1-3-22-51)57-33-38-13-20-48(46(53)31-38)63-36-37-11-16-42(54)17-12-37/h4-5,7-20,31-32,35,57H,1-3,6,21-30,33-34,36H2,(H,56,61).
What are the key properties of 1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide?
1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide has a molecular weight of 894.94 g/mol, XLogP of 10.67, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122471410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).