N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide

C37H40Cl3N3O5 — CID 66590054

IUPACN-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cc(CNC(=O)C5CC5)ccc4Cl)C4CC4)C(CO)NCC3)cc2)c(Cl)c1
InChIInChI=1S/C37H40Cl3N3O5/c1-22-16-31(39)35(32(40)17-22)48-15-14-47-28-9-5-24(6-10-28)29-12-13-41-33(21-44)34(29)37(46)43(27-7-8-27)20-26-18-23(2-11-30(26)38)19-42-36(45)25-3-4-25/h2,5-6,9-11,16-18,25,27,33,41,44H,3-4,7-8,12-15,19-21H2,1H3,(H,42,45)
InChIKeyVWDWEHCUWRAGIR-UHFFFAOYSA-N
MW713.10 g/mol
LogP6.74
Rot. Bonds14

About N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide

N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 66590054) has the molecular formula C37H40Cl3N3O5 and a molecular weight of 713.10 g/mol. Its IUPAC name is N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
PubChem CID66590054
Molecular FormulaC37H40Cl3N3O5
Molecular Weight713.10 g/mol
Exact Mass711.20
IUPAC NameN-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cc(CNC(=O)C5CC5)ccc4Cl)C4CC4)C(CO)NCC3)cc2)c(Cl)c1
InChIInChI=1S/C37H40Cl3N3O5/c1-22-16-31(39)35(32(40)17-22)48-15-14-47-28-9-5-24(6-10-28)29-12-13-41-33(21-44)34(29)37(46)43(27-7-8-27)20-26-18-23(2-11-30(26)38)19-42-36(45)25-3-4-25/h2,5-6,9-11,16-18,25,27,33,41,44H,3-4,7-8,12-15,19-21H2,1H3,(H,42,45)
InChIKeyVWDWEHCUWRAGIR-UHFFFAOYSA-N
XLogP6.74
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.10
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The IUPAC name of N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 66590054) is N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide.
What is the SMILES notation for N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The canonical SMILES for N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cc(CNC(=O)C5CC5)ccc4Cl)C4CC4)C(CO)NCC3)cc2)c(Cl)c1.
What is the InChIKey of N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The InChIKey is VWDWEHCUWRAGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl3N3O5/c1-22-16-31(39)35(32(40)17-22)48-15-14-47-28-9-5-24(6-10-28)29-12-13-41-33(21-44)34(29)37(46)43(27-7-8-27)20-26-18-23(2-11-30(26)38)19-42-36(45)25-3-4-25/h2,5-6,9-11,16-18,25,27,33,41,44H,3-4,7-8,12-15,19-21H2,1H3,(H,42,45).
What are the key properties of N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 713.10 g/mol, XLogP of 6.74, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 66590054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).