methyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate

C30H34Cl2N4O3 — CID 57401041

IUPACmethyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(N(Cc2ccccc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1
InChIInChI=1S/C30H34Cl2N4O3/c1-21(12-15-34-29(37)28-26(31)18-33-19-27(28)32)35-16-13-25(14-17-35)36(20-22-6-4-3-5-7-22)24-10-8-23(9-11-24)30(38)39-2/h3-11,18-19,21,25H,12-17,20H2,1-2H3,(H,34,37)
InChIKeyLRBNIEPMSKOVLH-UHFFFAOYSA-N
MW569.53 g/mol
LogP5.85
Rot. Bonds10

About methyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate

methyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate (PubChem CID 57401041) has the molecular formula C30H34Cl2N4O3 and a molecular weight of 569.53 g/mol. Its IUPAC name is methyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate
PubChem CID57401041
Molecular FormulaC30H34Cl2N4O3
Molecular Weight569.53 g/mol
Exact Mass568.20
IUPAC Namemethyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(N(Cc2ccccc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1
InChIInChI=1S/C30H34Cl2N4O3/c1-21(12-15-34-29(37)28-26(31)18-33-19-27(28)32)35-16-13-25(14-17-35)36(20-22-6-4-3-5-7-22)24-10-8-23(9-11-24)30(38)39-2/h3-11,18-19,21,25H,12-17,20H2,1-2H3,(H,34,37)
InChIKeyLRBNIEPMSKOVLH-UHFFFAOYSA-N
XLogP5.85
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate (CID 57401041) is methyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate is COC(=O)c1ccc(N(Cc2ccccc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1.
What is the InChIKey of methyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate?
The InChIKey is LRBNIEPMSKOVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O3/c1-21(12-15-34-29(37)28-26(31)18-33-19-27(28)32)35-16-13-25(14-17-35)36(20-22-6-4-3-5-7-22)24-10-8-23(9-11-24)30(38)39-2/h3-11,18-19,21,25H,12-17,20H2,1-2H3,(H,34,37).
What are the key properties of methyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate?
methyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate has a molecular weight of 569.53 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl-[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]benzoate is sourced from PubChem (CID 57401041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).