5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide

C30H32F2N6O3 — CID 142688593

IUPAC5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide
SMILESCCCCC1CC(NC(=O)Nc2cc(C(N)=O)c(F)cc2F)CCN1Cc1ccc(Oc2ccc(C#N)cc2)nc1
InChIInChI=1S/C30H32F2N6O3/c1-2-3-4-22-13-21(36-30(40)37-27-14-24(29(34)39)25(31)15-26(27)32)11-12-38(22)18-20-7-10-28(35-17-20)41-23-8-5-19(16-33)6-9-23/h5-10,14-15,17,21-22H,2-4,11-13,18H2,1H3,(H2,34,39)(H2,36,37,40)
InChIKeyHVALFFFGQDNSOP-UHFFFAOYSA-N
MW562.62 g/mol
LogP5.47
Rot. Bonds10

About 5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide

5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide (PubChem CID 142688593) has the molecular formula C30H32F2N6O3 and a molecular weight of 562.62 g/mol. Its IUPAC name is 5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide
PubChem CID142688593
Molecular FormulaC30H32F2N6O3
Molecular Weight562.62 g/mol
Exact Mass562.25
IUPAC Name5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide
SMILESCCCCC1CC(NC(=O)Nc2cc(C(N)=O)c(F)cc2F)CCN1Cc1ccc(Oc2ccc(C#N)cc2)nc1
InChIInChI=1S/C30H32F2N6O3/c1-2-3-4-22-13-21(36-30(40)37-27-14-24(29(34)39)25(31)15-26(27)32)11-12-38(22)18-20-7-10-28(35-17-20)41-23-8-5-19(16-33)6-9-23/h5-10,14-15,17,21-22H,2-4,11-13,18H2,1H3,(H2,34,39)(H2,36,37,40)
InChIKeyHVALFFFGQDNSOP-UHFFFAOYSA-N
XLogP5.47
TPSA133.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide?
The IUPAC name of 5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide (CID 142688593) is 5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide.
What is the SMILES notation for 5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide?
The canonical SMILES for 5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide is CCCCC1CC(NC(=O)Nc2cc(C(N)=O)c(F)cc2F)CCN1Cc1ccc(Oc2ccc(C#N)cc2)nc1.
What is the InChIKey of 5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide?
The InChIKey is HVALFFFGQDNSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O3/c1-2-3-4-22-13-21(36-30(40)37-27-14-24(29(34)39)25(31)15-26(27)32)11-12-38(22)18-20-7-10-28(35-17-20)41-23-8-5-19(16-33)6-9-23/h5-10,14-15,17,21-22H,2-4,11-13,18H2,1H3,(H2,34,39)(H2,36,37,40).
What are the key properties of 5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide?
5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide has a molecular weight of 562.62 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide is sourced from PubChem (CID 142688593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).