N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide

C21H18F2N4O2 — CID 171778426

IUPACN-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
SMILESO=C(NCc1ccncc1)Nc1ccc(C(=O)NCc2c(F)cccc2F)cc1
InChIInChI=1S/C21H18F2N4O2/c22-18-2-1-3-19(23)17(18)13-25-20(28)15-4-6-16(7-5-15)27-21(29)26-12-14-8-10-24-11-9-14/h1-11H,12-13H2,(H,25,28)(H2,26,27,29)
InChIKeyKPABHSRXBCSNKR-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.61
Rot. Bonds6

About N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide

N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide (PubChem CID 171778426) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
PubChem CID171778426
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC NameN-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
SMILESO=C(NCc1ccncc1)Nc1ccc(C(=O)NCc2c(F)cccc2F)cc1
InChIInChI=1S/C21H18F2N4O2/c22-18-2-1-3-19(23)17(18)13-25-20(28)15-4-6-16(7-5-15)27-21(29)26-12-14-8-10-24-11-9-14/h1-11H,12-13H2,(H,25,28)(H2,26,27,29)
InChIKeyKPABHSRXBCSNKR-UHFFFAOYSA-N
XLogP3.61
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778259
N-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135222520
N-[(3,5-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778558
N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778314
N-[2-(4-fluorophenyl)ethyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135231083
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
N-(2-phenylethyl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135231352
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
N-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]pyridine-4-carboxamide
CID 71918325
4-N-(4-methylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047754
N-ethyl-4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 164515186
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide (CID 171778426) is N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide is O=C(NCc1ccncc1)Nc1ccc(C(=O)NCc2c(F)cccc2F)cc1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide?
The InChIKey is KPABHSRXBCSNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c22-18-2-1-3-19(23)17(18)13-25-20(28)15-4-6-16(7-5-15)27-21(29)26-12-14-8-10-24-11-9-14/h1-11H,12-13H2,(H,25,28)(H2,26,27,29).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide?
N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide has a molecular weight of 396.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide is sourced from PubChem (CID 171778426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).