4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide

C42H43Cl2N7O2 — CID 90076891

IUPAC4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide
SMILESCc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5ccc(Cl)c(-c6cccnc6)c5C)CC4)nc3)CC2)ccc(Cl)c1-c1cccnc1
InChIInChI=1S/C42H43Cl2N7O2/c1-27-34(8-10-36(43)39(27)30-5-3-17-45-24-30)41(52)48-32-13-19-50(20-14-32)26-29-7-12-38(47-23-29)51-21-15-33(16-22-51)49-42(53)35-9-11-37(44)40(28(35)2)31-6-4-18-46-25-31/h3-12,17-18,23-25,32-33H,13-16,19-22,26H2,1-2H3,(H,48,52)(H,49,53)
InChIKeyNNTLLBHWEVNDSA-UHFFFAOYSA-N
MW748.76 g/mol
LogP7.92
Rot. Bonds9

About 4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide

4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide (PubChem CID 90076891) has the molecular formula C42H43Cl2N7O2 and a molecular weight of 748.76 g/mol. Its IUPAC name is 4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide
PubChem CID90076891
Molecular FormulaC42H43Cl2N7O2
Molecular Weight748.76 g/mol
Exact Mass747.29
IUPAC Name4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide
SMILESCc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5ccc(Cl)c(-c6cccnc6)c5C)CC4)nc3)CC2)ccc(Cl)c1-c1cccnc1
InChIInChI=1S/C42H43Cl2N7O2/c1-27-34(8-10-36(43)39(27)30-5-3-17-45-24-30)41(52)48-32-13-19-50(20-14-32)26-29-7-12-38(47-23-29)51-21-15-33(16-22-51)49-42(53)35-9-11-37(44)40(28(35)2)31-6-4-18-46-25-31/h3-12,17-18,23-25,32-33H,13-16,19-22,26H2,1-2H3,(H,48,52)(H,49,53)
InChIKeyNNTLLBHWEVNDSA-UHFFFAOYSA-N
XLogP7.92
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.76
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide?
The IUPAC name of 4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide (CID 90076891) is 4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide?
The canonical SMILES for 4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide is Cc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5ccc(Cl)c(-c6cccnc6)c5C)CC4)nc3)CC2)ccc(Cl)c1-c1cccnc1.
What is the InChIKey of 4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide?
The InChIKey is NNTLLBHWEVNDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43Cl2N7O2/c1-27-34(8-10-36(43)39(27)30-5-3-17-45-24-30)41(52)48-32-13-19-50(20-14-32)26-29-7-12-38(47-23-29)51-21-15-33(16-22-51)49-42(53)35-9-11-37(44)40(28(35)2)31-6-4-18-46-25-31/h3-12,17-18,23-25,32-33H,13-16,19-22,26H2,1-2H3,(H,48,52)(H,49,53).
What are the key properties of 4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide?
4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide has a molecular weight of 748.76 g/mol, XLogP of 7.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide is sourced from PubChem (CID 90076891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).