4-[[2-(3-chlorophenyl)-3-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

C48H49Cl3F3N7O2 — CID 129185919

IUPAC4-[[2-(3-chlorophenyl)-3-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(NCc2cccnc2-c2cccc(Cl)c2)CCNCC1
InChIInChI=1S/C48H49Cl3F3N7O2/c49-37-7-1-5-35(28-37)45-36(6-3-18-56-45)29-58-47(16-20-55-21-17-47)46(62)57-19-4-22-61-32-40(34-11-13-38(14-12-34)63-48(52,53)54)39-27-33(10-15-44(39)61)30-59-23-25-60(26-24-59)31-41-42(50)8-2-9-43(41)51/h1-3,5-15,18,27-28,32,55,58H,4,16-17,19-26,29-31H2,(H,57,62)
InChIKeySIXCENRFCMFSOX-UHFFFAOYSA-N
MW919.32 g/mol
LogP9.97
Rot. Bonds15

About 4-[[2-(3-chlorophenyl)-3-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-(3-chlorophenyl)-3-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 129185919) has the molecular formula C48H49Cl3F3N7O2 and a molecular weight of 919.32 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-3-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-(3-chlorophenyl)-3-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 CID129185919
Molecular FormulaC48H49Cl3F3N7O2
Molecular Weight919.32 g/mol
Exact Mass917.30
IUPAC Name4-[[2-(3-chlorophenyl)-3-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(NCc2cccnc2-c2cccc(Cl)c2)CCNCC1
InChIInChI=1S/C48H49Cl3F3N7O2/c49-37-7-1-5-35(28-37)45-36(6-3-18-56-45)29-58-47(16-20-55-21-17-47)46(62)57-19-4-22-61-32-40(34-11-13-38(14-12-34)63-48(52,53)54)39-27-33(10-15-44(39)61)30-59-23-25-60(26-24-59)31-41-42(50)8-2-9-43(41)51/h1-3,5-15,18,27-28,32,55,58H,4,16-17,19-26,29-31H2,(H,57,62)
InChIKeySIXCENRFCMFSOX-UHFFFAOYSA-N
XLogP9.97
TPSA86.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.32
LogP ≤ 59.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[2-(3-chlorophenyl)-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)-3-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-(3-chlorophenyl)-3-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 129185919) is 4-[[2-(3-chlorophenyl)-3-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-(3-chlorophenyl)-3-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-(3-chlorophenyl)-3-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(NCc2cccnc2-c2cccc(Cl)c2)CCNCC1.
What is the InChIKey of 4-[[2-(3-chlorophenyl)-3-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 SIXCENRFCMFSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49Cl3F3N7O2/c49-37-7-1-5-35(28-37)45-36(6-3-18-56-45)29-58-47(16-20-55-21-17-47)46(62)57-19-4-22-61-32-40(34-11-13-38(14-12-34)63-48(52,53)54)39-27-33(10-15-44(39)61)30-59-23-25-60(26-24-59)31-41-42(50)8-2-9-43(41)51/h1-3,5-15,18,27-28,32,55,58H,4,16-17,19-26,29-31H2,(H,57,62).
What are the key properties of 4-[[2-(3-chlorophenyl)-3-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-(3-chlorophenyl)-3-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 919.32 g/mol, XLogP of 9.97, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenyl)-3-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 129185919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).