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

C40H39ClFN7O2 — CID 118154805

IUPAC2-chloro-N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4Cl)CC3)nc2)CC1)c1ccc(F)c(-c2cccnc2)c1
InChIInChI=1S/C40H39ClFN7O2/c41-38-33(29-4-2-16-43-24-29)6-1-7-34(38)40(51)47-32-14-20-49(21-15-32)37-11-8-27(23-45-37)26-48-18-12-31(13-19-48)46-39(50)28-9-10-36(42)35(22-28)30-5-3-17-44-25-30/h1-11,16-17,22-25,31-32H,12-15,18-21,26H2,(H,46,50)(H,47,51)
InChIKeyIIUIUMCJVBAJIS-UHFFFAOYSA-N
MW704.25 g/mol
LogP6.79
Rot. Bonds9

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

2-chloro-N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide (PubChem CID 118154805) has the molecular formula C40H39ClFN7O2 and a molecular weight of 704.25 g/mol. Its IUPAC name is 2-chloro-N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
PubChem CID118154805
Molecular FormulaC40H39ClFN7O2
Molecular Weight704.25 g/mol
Exact Mass703.28
IUPAC Name2-chloro-N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4Cl)CC3)nc2)CC1)c1ccc(F)c(-c2cccnc2)c1
InChIInChI=1S/C40H39ClFN7O2/c41-38-33(29-4-2-16-43-24-29)6-1-7-34(38)40(51)47-32-14-20-49(21-15-32)37-11-8-27(23-45-37)26-48-18-12-31(13-19-48)46-39(50)28-9-10-36(42)35(22-28)30-5-3-17-44-25-30/h1-11,16-17,22-25,31-32H,12-15,18-21,26H2,(H,46,50)(H,47,51)
InChIKeyIIUIUMCJVBAJIS-UHFFFAOYSA-N
XLogP6.79
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.25
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide?
The IUPAC name of 2-chloro-N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide (CID 118154805) is 2-chloro-N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide?
The canonical SMILES for 2-chloro-N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide is O=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4Cl)CC3)nc2)CC1)c1ccc(F)c(-c2cccnc2)c1.
What is the InChIKey of 2-chloro-N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide?
The InChIKey is IIUIUMCJVBAJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClFN7O2/c41-38-33(29-4-2-16-43-24-29)6-1-7-34(38)40(51)47-32-14-20-49(21-15-32)37-11-8-27(23-45-37)26-48-18-12-31(13-19-48)46-39(50)28-9-10-36(42)35(22-28)30-5-3-17-44-25-30/h1-11,16-17,22-25,31-32H,12-15,18-21,26H2,(H,46,50)(H,47,51).
What are the key properties of 2-chloro-N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide?
2-chloro-N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide has a molecular weight of 704.25 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide is sourced from PubChem (CID 118154805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).