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 129185817

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
SMILESCN(c1ccnc(Cl)c1)C1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1
InChIInChI=1S/C42H45Cl3F3N7O2/c1-52(31-12-16-50-39(45)25-31)41(13-17-49-18-14-41)40(56)51-15-3-19-55-28-34(30-7-9-32(10-8-30)57-42(46,47)48)33-24-29(6-11-38(33)55)26-53-20-22-54(23-21-53)27-35-36(43)4-2-5-37(35)44/h2,4-12,16,24-25,28,49H,3,13-15,17-23,26-27H2,1H3,(H,51,56)
InChIKeyXYOAMEIAKCBTHT-UHFFFAOYSA-N
MW843.22 g/mol
LogP8.64
Rot. Bonds13

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 129185817) 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 CID129185817
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
SMILESCN(c1ccnc(Cl)c1)C1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1
InChIInChI=1S/C42H45Cl3F3N7O2/c1-52(31-12-16-50-39(45)25-31)41(13-17-49-18-14-41)40(56)51-15-3-19-55-28-34(30-7-9-32(10-8-30)57-42(46,47)48)33-24-29(6-11-38(33)55)26-53-20-22-54(23-21-53)27-35-36(43)4-2-5-37(35)44/h2,4-12,16,24-25,28,49H,3,13-15,17-23,26-27H2,1H3,(H,51,56)
InChIKeyXYOAMEIAKCBTHT-UHFFFAOYSA-N
XLogP8.64
TPSA77.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.22
LogP ≤ 58.64
H-Bond Donors ≤ 52
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 129185817) 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 CN(c1ccnc(Cl)c1)C1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)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 XYOAMEIAKCBTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45Cl3F3N7O2/c1-52(31-12-16-50-39(45)25-31)41(13-17-49-18-14-41)40(56)51-15-3-19-55-28-34(30-7-9-32(10-8-30)57-42(46,47)48)33-24-29(6-11-38(33)55)26-53-20-22-54(23-21-53)27-35-36(43)4-2-5-37(35)44/h2,4-12,16,24-25,28,49H,3,13-15,17-23,26-27H2,1H3,(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 8.64, 13 rotatable bonds, 2 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 129185817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).