2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide

C23H23FN4O2 — CID 166214452

IUPAC2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1cccc(NC(=O)NCc2ccncc2)c1)c1cccc(F)c1
InChIInChI=1S/C23H23FN4O2/c1-16(19-5-3-6-20(24)13-19)22(29)26-15-18-4-2-7-21(12-18)28-23(30)27-14-17-8-10-25-11-9-17/h2-13,16H,14-15H2,1H3,(H,26,29)(H2,27,28,30)
InChIKeyVCHVNTAQZOKICO-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.96
Rot. Bonds7

About 2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide

2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide (PubChem CID 166214452) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide
PubChem CID166214452
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1cccc(NC(=O)NCc2ccncc2)c1)c1cccc(F)c1
InChIInChI=1S/C23H23FN4O2/c1-16(19-5-3-6-20(24)13-19)22(29)26-15-18-4-2-7-21(12-18)28-23(30)27-14-17-8-10-25-11-9-17/h2-13,16H,14-15H2,1H3,(H,26,29)(H2,27,28,30)
InChIKeyVCHVNTAQZOKICO-UHFFFAOYSA-N
XLogP3.96
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1-hydroxyethyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 61346080
N-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135222520
1-(3-fluorophenyl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94801333
4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride
CID 120565299
1-[(3-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 3444082
1-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)urea
CID 47172104
3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride
CID 120503652
(2S)-2-(3-benzoylphenyl)-N-[(3-fluorophenyl)methyl]propanamide
CID 98001029
1-(3-fluorophenyl)-3-[(4-methylphenyl)methyl]urea
CID 47154197
2-methyl-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]cyclopropane-1-carboxamide
CID 56823788
1-[(3-fluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 47192931
N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylpropanamide
CID 47192808

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide (CID 166214452) is 2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide is CC(C(=O)NCc1cccc(NC(=O)NCc2ccncc2)c1)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide?
The InChIKey is VCHVNTAQZOKICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-16(19-5-3-6-20(24)13-19)22(29)26-15-18-4-2-7-21(12-18)28-23(30)27-14-17-8-10-25-11-9-17/h2-13,16H,14-15H2,1H3,(H,26,29)(H2,27,28,30).
What are the key properties of 2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide?
2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide has a molecular weight of 406.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide is sourced from PubChem (CID 166214452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).