3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide

C28H28FN5O2 — CID 11733617

IUPAC3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide
SMILESN#Cc1cccc(NC(=O)Nc2cccc(C(N)=O)c2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H28FN5O2/c29-22-9-7-19(8-10-22)15-20-11-13-34(14-12-20)18-25-24(27(31)35)5-2-6-26(25)33-28(36)32-23-4-1-3-21(16-23)17-30/h1-10,16,20H,11-15,18H2,(H2,31,35)(H2,32,33,36)
InChIKeyPKLRWKZFOAMODS-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.89
Rot. Bonds7

About 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide

3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide (PubChem CID 11733617) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide
PubChem CID11733617
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide
SMILESN#Cc1cccc(NC(=O)Nc2cccc(C(N)=O)c2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H28FN5O2/c29-22-9-7-19(8-10-22)15-20-11-13-34(14-12-20)18-25-24(27(31)35)5-2-6-26(25)33-28(36)32-23-4-1-3-21(16-23)17-30/h1-10,16,20H,11-15,18H2,(H2,31,35)(H2,32,33,36)
InChIKeyPKLRWKZFOAMODS-UHFFFAOYSA-N
XLogP4.89
TPSA111.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide (CID 11733617) is 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide is N#Cc1cccc(NC(=O)Nc2cccc(C(N)=O)c2CN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide?
The InChIKey is PKLRWKZFOAMODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O2/c29-22-9-7-19(8-10-22)15-20-11-13-34(14-12-20)18-25-24(27(31)35)5-2-6-26(25)33-28(36)32-23-4-1-3-21(16-23)17-30/h1-10,16,20H,11-15,18H2,(H2,31,35)(H2,32,33,36).
What are the key properties of 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide?
3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide has a molecular weight of 485.56 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 11733617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).