N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide

C23H28F2N4O2 — CID 110199588

IUPACN-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(Cc2cccnc2)CCCC(C(=O)NCc2cc(F)cc(F)c2)CCN1
InChIInChI=1S/C23H28F2N4O2/c24-20-11-18(12-21(25)13-20)15-28-23(31)19-4-2-9-29(10-6-22(30)27-8-5-19)16-17-3-1-7-26-14-17/h1,3,7,11-14,19H,2,4-6,8-10,15-16H2,(H,27,30)(H,28,31)
InChIKeyLXVATSRYGIERPO-UHFFFAOYSA-N
MW430.50 g/mol
LogP2.78
Rot. Bonds5

About N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide

N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199588) has the molecular formula C23H28F2N4O2 and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199588
Molecular FormulaC23H28F2N4O2
Molecular Weight430.50 g/mol
Exact Mass430.22
IUPAC NameN-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(Cc2cccnc2)CCCC(C(=O)NCc2cc(F)cc(F)c2)CCN1
InChIInChI=1S/C23H28F2N4O2/c24-20-11-18(12-21(25)13-20)15-28-23(31)19-4-2-9-29(10-6-22(30)27-8-5-19)16-17-3-1-7-26-14-17/h1,3,7,11-14,19H,2,4-6,8-10,15-16H2,(H,27,30)(H,28,31)
InChIKeyLXVATSRYGIERPO-UHFFFAOYSA-N
XLogP2.78
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199568
N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199564
9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199579
N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199806
N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199726
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199556
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199528
9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199622
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide (CID 110199588) is N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide is O=C1CCN(Cc2cccnc2)CCCC(C(=O)NCc2cc(F)cc(F)c2)CCN1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is LXVATSRYGIERPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O2/c24-20-11-18(12-21(25)13-20)15-28-23(31)19-4-2-9-29(10-6-22(30)27-8-5-19)16-17-3-1-7-26-14-17/h1,3,7,11-14,19H,2,4-6,8-10,15-16H2,(H,27,30)(H,28,31).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 430.50 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).