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

C41H40Cl2FN7O2 — CID 118154818

IUPAC4-chloro-N-[1-[[6-[4-[(4-chloro-2-fluoro-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)c5F)CC4)nc3)CC2)ccc(Cl)c1-c1cccnc1
InChIInChI=1S/C41H40Cl2FN7O2/c1-26-32(7-9-34(42)37(26)28-4-2-16-45-23-28)40(52)48-30-12-18-50(19-13-30)25-27-6-11-36(47-22-27)51-20-14-31(15-21-51)49-41(53)33-8-10-35(43)38(39(33)44)29-5-3-17-46-24-29/h2-11,16-17,22-24,30-31H,12-15,18-21,25H2,1H3,(H,48,52)(H,49,53)
InChIKeyRBPAYIKIMHWJLD-UHFFFAOYSA-N
MW752.72 g/mol
LogP7.75
Rot. Bonds9

About 4-chloro-N-[1-[[6-[4-[(4-chloro-2-fluoro-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-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide (PubChem CID 118154818) has the molecular formula C41H40Cl2FN7O2 and a molecular weight of 752.72 g/mol. Its IUPAC name is 4-chloro-N-[1-[[6-[4-[(4-chloro-2-fluoro-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-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide
PubChem CID118154818
Molecular FormulaC41H40Cl2FN7O2
Molecular Weight752.72 g/mol
Exact Mass751.26
IUPAC Name4-chloro-N-[1-[[6-[4-[(4-chloro-2-fluoro-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)c5F)CC4)nc3)CC2)ccc(Cl)c1-c1cccnc1
InChIInChI=1S/C41H40Cl2FN7O2/c1-26-32(7-9-34(42)37(26)28-4-2-16-45-23-28)40(52)48-30-12-18-50(19-13-30)25-27-6-11-36(47-22-27)51-20-14-31(15-21-51)49-41(53)33-8-10-35(43)38(39(33)44)29-5-3-17-46-24-29/h2-11,16-17,22-24,30-31H,12-15,18-21,25H2,1H3,(H,48,52)(H,49,53)
InChIKeyRBPAYIKIMHWJLD-UHFFFAOYSA-N
XLogP7.75
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.72
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[1-[[6-[4-[(4-chloro-2-fluoro-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-fluoro-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-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide (CID 118154818) is 4-chloro-N-[1-[[6-[4-[(4-chloro-2-fluoro-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-fluoro-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-fluoro-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)c5F)CC4)nc3)CC2)ccc(Cl)c1-c1cccnc1.
What is the InChIKey of 4-chloro-N-[1-[[6-[4-[(4-chloro-2-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide?
The InChIKey is RBPAYIKIMHWJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40Cl2FN7O2/c1-26-32(7-9-34(42)37(26)28-4-2-16-45-23-28)40(52)48-30-12-18-50(19-13-30)25-27-6-11-36(47-22-27)51-20-14-31(15-21-51)49-41(53)33-8-10-35(43)38(39(33)44)29-5-3-17-46-24-29/h2-11,16-17,22-24,30-31H,12-15,18-21,25H2,1H3,(H,48,52)(H,49,53).
What are the key properties of 4-chloro-N-[1-[[6-[4-[(4-chloro-2-fluoro-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-fluoro-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 752.72 g/mol, XLogP of 7.75, 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-fluoro-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 118154818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).