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

C42H45Cl3F3N7O2 — CID 129185816

IUPAC4-[(2-chloro-4-pyridinyl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESO=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccnc(Cl)c2)CCNCC1
InChIInChI=1S/C42H45Cl3F3N7O2/c43-36-3-1-4-37(44)35(36)27-54-21-19-53(20-22-54)26-30-5-10-38-33(23-30)34(31-6-8-32(9-7-31)57-42(46,47)48)28-55(38)18-2-14-51-40(56)41(12-16-49-17-13-41)52-25-29-11-15-50-39(45)24-29/h1,3-11,15,23-24,28,49,52H,2,12-14,16-22,25-27H2,(H,51,56)
InChIKeyWKGKQYKHLKOFGJ-UHFFFAOYSA-N
MW843.22 g/mol
LogP8.30
Rot. Bonds14

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

4-[(2-chloro-4-pyridinyl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129185816) has the molecular formula C42H45Cl3F3N7O2 and a molecular weight of 843.22 g/mol. Its IUPAC name is 4-[(2-chloro-4-pyridinyl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-4-pyridinyl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129185816
Molecular FormulaC42H45Cl3F3N7O2
Molecular Weight843.22 g/mol
Exact Mass841.27
IUPAC Name4-[(2-chloro-4-pyridinyl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESO=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccnc(Cl)c2)CCNCC1
InChIInChI=1S/C42H45Cl3F3N7O2/c43-36-3-1-4-37(44)35(36)27-54-21-19-53(20-22-54)26-30-5-10-38-33(23-30)34(31-6-8-32(9-7-31)57-42(46,47)48)28-55(38)18-2-14-51-40(56)41(12-16-49-17-13-41)52-25-29-11-15-50-39(45)24-29/h1,3-11,15,23-24,28,49,52H,2,12-14,16-22,25-27H2,(H,51,56)
InChIKeyWKGKQYKHLKOFGJ-UHFFFAOYSA-N
XLogP8.30
TPSA86.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.22
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-pyridinyl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-[(2-chloro-4-pyridinyl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129185816) is 4-[(2-chloro-4-pyridinyl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-[(2-chloro-4-pyridinyl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-[(2-chloro-4-pyridinyl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccnc(Cl)c2)CCNCC1.
What is the InChIKey of 4-[(2-chloro-4-pyridinyl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is WKGKQYKHLKOFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45Cl3F3N7O2/c43-36-3-1-4-37(44)35(36)27-54-21-19-53(20-22-54)26-30-5-10-38-33(23-30)34(31-6-8-32(9-7-31)57-42(46,47)48)28-55(38)18-2-14-51-40(56)41(12-16-49-17-13-41)52-25-29-11-15-50-39(45)24-29/h1,3-11,15,23-24,28,49,52H,2,12-14,16-22,25-27H2,(H,51,56).
What are the key properties of 4-[(2-chloro-4-pyridinyl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-[(2-chloro-4-pyridinyl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 843.22 g/mol, XLogP of 8.30, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-pyridinyl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).