2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide

C43H42Cl2N6O2 — CID 90076886

IUPAC2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide
SMILESCc1ccc(C(=O)NC2CC=C(c3ccc(CN4CCC(NC(=O)c5ccc(Cl)c(-c6cccnc6)c5C)CC4)cn3)CC2)c(Cl)c1-c1cccnc1
InChIInChI=1S/C43H42Cl2N6O2/c1-27-7-13-36(41(45)39(27)31-5-3-19-46-24-31)43(53)49-33-11-9-30(10-12-33)38-16-8-29(23-48-38)26-51-21-17-34(18-22-51)50-42(52)35-14-15-37(44)40(28(35)2)32-6-4-20-47-25-32/h3-9,13-16,19-20,23-25,33-34H,10-12,17-18,21-22,26H2,1-2H3,(H,49,53)(H,50,52)
InChIKeyBSUVOTYUXBKLGT-UHFFFAOYSA-N
MW745.76 g/mol
LogP8.89
Rot. Bonds9

About 2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide

2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide (PubChem CID 90076886) has the molecular formula C43H42Cl2N6O2 and a molecular weight of 745.76 g/mol. Its IUPAC name is 2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide
PubChem CID90076886
Molecular FormulaC43H42Cl2N6O2
Molecular Weight745.76 g/mol
Exact Mass744.27
IUPAC Name2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide
SMILESCc1ccc(C(=O)NC2CC=C(c3ccc(CN4CCC(NC(=O)c5ccc(Cl)c(-c6cccnc6)c5C)CC4)cn3)CC2)c(Cl)c1-c1cccnc1
InChIInChI=1S/C43H42Cl2N6O2/c1-27-7-13-36(41(45)39(27)31-5-3-19-46-24-31)43(53)49-33-11-9-30(10-12-33)38-16-8-29(23-48-38)26-51-21-17-34(18-22-51)50-42(52)35-14-15-37(44)40(28(35)2)32-6-4-20-47-25-32/h3-9,13-16,19-20,23-25,33-34H,10-12,17-18,21-22,26H2,1-2H3,(H,49,53)(H,50,52)
InChIKeyBSUVOTYUXBKLGT-UHFFFAOYSA-N
XLogP8.89
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.76
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide?
The IUPAC name of 2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide (CID 90076886) is 2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide?
The canonical SMILES for 2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide is Cc1ccc(C(=O)NC2CC=C(c3ccc(CN4CCC(NC(=O)c5ccc(Cl)c(-c6cccnc6)c5C)CC4)cn3)CC2)c(Cl)c1-c1cccnc1.
What is the InChIKey of 2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide?
The InChIKey is BSUVOTYUXBKLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42Cl2N6O2/c1-27-7-13-36(41(45)39(27)31-5-3-19-46-24-31)43(53)49-33-11-9-30(10-12-33)38-16-8-29(23-48-38)26-51-21-17-34(18-22-51)50-42(52)35-14-15-37(44)40(28(35)2)32-6-4-20-47-25-32/h3-9,13-16,19-20,23-25,33-34H,10-12,17-18,21-22,26H2,1-2H3,(H,49,53)(H,50,52).
What are the key properties of 2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide?
2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide has a molecular weight of 745.76 g/mol, XLogP of 8.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methyl-3-pyridin-3-ylbenzamide is sourced from PubChem (CID 90076886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).