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

C51H58Cl2FN7O3 — CID 122484908

IUPACN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide
SMILESCC(C)Oc1ccccc1-c1ccc(CNC2(C(=O)NCCCn3cc(-c4ccc(OCF)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCNCC2)nc1
InChIInChI=1S/C51H58Cl2FN7O3/c1-36(2)64-49-10-4-3-7-42(49)39-12-15-40(57-30-39)31-58-51(19-22-55-23-20-51)50(62)56-21-6-24-61-34-44(38-13-16-41(17-14-38)63-35-54)43-29-37(11-18-48(43)61)32-59-25-27-60(28-26-59)33-45-46(52)8-5-9-47(45)53/h3-5,7-18,29-30,34,36,55,58H,6,19-28,31-33,35H2,1-2H3,(H,56,62)
InChIKeyTXWKIRQGVVTZGU-UHFFFAOYSA-N
MW906.98 g/mol
LogP9.51
Rot. Bonds18

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

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide (PubChem CID 122484908) has the molecular formula C51H58Cl2FN7O3 and a molecular weight of 906.98 g/mol. Its IUPAC name is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide
PubChem CID122484908
Molecular FormulaC51H58Cl2FN7O3
Molecular Weight906.98 g/mol
Exact Mass905.40
IUPAC NameN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide
SMILESCC(C)Oc1ccccc1-c1ccc(CNC2(C(=O)NCCCn3cc(-c4ccc(OCF)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCNCC2)nc1
InChIInChI=1S/C51H58Cl2FN7O3/c1-36(2)64-49-10-4-3-7-42(49)39-12-15-40(57-30-39)31-58-51(19-22-55-23-20-51)50(62)56-21-6-24-61-34-44(38-13-16-41(17-14-38)63-35-54)43-29-37(11-18-48(43)61)32-59-25-27-60(28-26-59)33-45-46(52)8-5-9-47(45)53/h3-5,7-18,29-30,34,36,55,58H,6,19-28,31-33,35H2,1-2H3,(H,56,62)
InChIKeyTXWKIRQGVVTZGU-UHFFFAOYSA-N
XLogP9.51
TPSA95.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.98
LogP ≤ 59.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-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-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide?
The IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide (CID 122484908) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide is CC(C)Oc1ccccc1-c1ccc(CNC2(C(=O)NCCCn3cc(-c4ccc(OCF)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCNCC2)nc1.
What is the InChIKey of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide?
The InChIKey is TXWKIRQGVVTZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58Cl2FN7O3/c1-36(2)64-49-10-4-3-7-42(49)39-12-15-40(57-30-39)31-58-51(19-22-55-23-20-51)50(62)56-21-6-24-61-34-44(38-13-16-41(17-14-38)63-35-54)43-29-37(11-18-48(43)61)32-59-25-27-60(28-26-59)33-45-46(52)8-5-9-47(45)53/h3-5,7-18,29-30,34,36,55,58H,6,19-28,31-33,35H2,1-2H3,(H,56,62).
What are the key properties of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide?
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide has a molecular weight of 906.98 g/mol, XLogP of 9.51, 18 rotatable bonds, 3 hydrogen bond donors, and 9 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-(fluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]piperidine-4-carboxamide is sourced from PubChem (CID 122484908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).