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

C41H41ClFN7O2 — CID 90076728

IUPACN-[1-[[6-[4-[(4-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide
SMILESCc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5ccc(Cl)c(-c6cccnc6)c5)CC4)nc3)CC2)ccc(F)c1-c1cccnc1
InChIInChI=1S/C41H41ClFN7O2/c1-27-34(8-10-37(43)39(27)31-5-3-17-45-25-31)41(52)48-32-12-18-49(19-13-32)26-28-6-11-38(46-23-28)50-20-14-33(15-21-50)47-40(51)29-7-9-36(42)35(22-29)30-4-2-16-44-24-30/h2-11,16-17,22-25,32-33H,12-15,18-21,26H2,1H3,(H,47,51)(H,48,52)
InChIKeyILNPABQHCVFNOL-UHFFFAOYSA-N
MW718.28 g/mol
LogP7.10
Rot. Bonds9

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

N-[1-[[6-[4-[(4-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide (PubChem CID 90076728) has the molecular formula C41H41ClFN7O2 and a molecular weight of 718.28 g/mol. Its IUPAC name is N-[1-[[6-[4-[(4-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[1-[[6-[4-[(4-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide
PubChem CID90076728
Molecular FormulaC41H41ClFN7O2
Molecular Weight718.28 g/mol
Exact Mass717.30
IUPAC NameN-[1-[[6-[4-[(4-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide
SMILESCc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5ccc(Cl)c(-c6cccnc6)c5)CC4)nc3)CC2)ccc(F)c1-c1cccnc1
InChIInChI=1S/C41H41ClFN7O2/c1-27-34(8-10-37(43)39(27)31-5-3-17-45-25-31)41(52)48-32-12-18-49(19-13-32)26-28-6-11-38(46-23-28)50-20-14-33(15-21-50)47-40(51)29-7-9-36(42)35(22-29)30-4-2-16-44-24-30/h2-11,16-17,22-25,32-33H,12-15,18-21,26H2,1H3,(H,47,51)(H,48,52)
InChIKeyILNPABQHCVFNOL-UHFFFAOYSA-N
XLogP7.10
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.28
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-[4-[(4-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide?
The IUPAC name of N-[1-[[6-[4-[(4-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide (CID 90076728) is N-[1-[[6-[4-[(4-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[1-[[6-[4-[(4-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide?
The canonical SMILES for N-[1-[[6-[4-[(4-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide is Cc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5ccc(Cl)c(-c6cccnc6)c5)CC4)nc3)CC2)ccc(F)c1-c1cccnc1.
What is the InChIKey of N-[1-[[6-[4-[(4-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide?
The InChIKey is ILNPABQHCVFNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClFN7O2/c1-27-34(8-10-37(43)39(27)31-5-3-17-45-25-31)41(52)48-32-12-18-49(19-13-32)26-28-6-11-38(46-23-28)50-20-14-33(15-21-50)47-40(51)29-7-9-36(42)35(22-29)30-4-2-16-44-24-30/h2-11,16-17,22-25,32-33H,12-15,18-21,26H2,1H3,(H,47,51)(H,48,52).
What are the key properties of N-[1-[[6-[4-[(4-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide?
N-[1-[[6-[4-[(4-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide has a molecular weight of 718.28 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[6-[4-[(4-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide is sourced from PubChem (CID 90076728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).