5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide

C31H35F2N5O4 — CID 66813980

IUPAC5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(N)=O)cc3)cc2)CC1
InChIInChI=1S/C31H35F2N5O4/c1-2-3-14-38(31(41)36-28-17-25(30(35)40)26(32)18-27(28)33)22-12-15-37(16-13-22)19-20-4-8-23(9-5-20)42-24-10-6-21(7-11-24)29(34)39/h4-11,17-18,22H,2-3,12-16,19H2,1H3,(H2,34,39)(H2,35,40)(H,36,41)
InChIKeyWDXQVMCUUMFNQY-UHFFFAOYSA-N
MW579.65 g/mol
LogP5.25
Rot. Bonds11

About 5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide

5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (PubChem CID 66813980) has the molecular formula C31H35F2N5O4 and a molecular weight of 579.65 g/mol. Its IUPAC name is 5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
PubChem CID66813980
Molecular FormulaC31H35F2N5O4
Molecular Weight579.65 g/mol
Exact Mass579.27
IUPAC Name5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(N)=O)cc3)cc2)CC1
InChIInChI=1S/C31H35F2N5O4/c1-2-3-14-38(31(41)36-28-17-25(30(35)40)26(32)18-27(28)33)22-12-15-37(16-13-22)19-20-4-8-23(9-5-20)42-24-10-6-21(7-11-24)29(34)39/h4-11,17-18,22H,2-3,12-16,19H2,1H3,(H2,34,39)(H2,35,40)(H,36,41)
InChIKeyWDXQVMCUUMFNQY-UHFFFAOYSA-N
XLogP5.25
TPSA130.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide 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 5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The IUPAC name of 5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (CID 66813980) is 5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.
What is the SMILES notation for 5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The canonical SMILES for 5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(N)=O)cc3)cc2)CC1.
What is the InChIKey of 5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The InChIKey is WDXQVMCUUMFNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O4/c1-2-3-14-38(31(41)36-28-17-25(30(35)40)26(32)18-27(28)33)22-12-15-37(16-13-22)19-20-4-8-23(9-5-20)42-24-10-6-21(7-11-24)29(34)39/h4-11,17-18,22H,2-3,12-16,19H2,1H3,(H2,34,39)(H2,35,40)(H,36,41).
What are the key properties of 5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide has a molecular weight of 579.65 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 66813980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).