5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide

C36H44F2N6O5 — CID 24852681

IUPAC5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(=O)N4CCC(O)CC4)cc3)nc2C)CC1
InChIInChI=1S/C36H44F2N6O5/c1-3-4-15-44(36(48)41-32-20-29(34(39)46)30(37)21-31(32)38)26-11-16-42(17-12-26)22-25-7-10-33(40-23(25)2)49-28-8-5-24(6-9-28)35(47)43-18-13-27(45)14-19-43/h5-10,20-21,26-27,45H,3-4,11-19,22H2,1-2H3,(H2,39,46)(H,41,48)
InChIKeyPSOGQFHVOQTGBP-UHFFFAOYSA-N
MW678.78 g/mol
LogP5.45
Rot. Bonds11

About 5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide

5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (PubChem CID 24852681) has the molecular formula C36H44F2N6O5 and a molecular weight of 678.78 g/mol. Its IUPAC name is 5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
PubChem CID24852681
Molecular FormulaC36H44F2N6O5
Molecular Weight678.78 g/mol
Exact Mass678.33
IUPAC Name5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(=O)N4CCC(O)CC4)cc3)nc2C)CC1
InChIInChI=1S/C36H44F2N6O5/c1-3-4-15-44(36(48)41-32-20-29(34(39)46)30(37)21-31(32)38)26-11-16-42(17-12-26)22-25-7-10-33(40-23(25)2)49-28-8-5-24(6-9-28)35(47)43-18-13-27(45)14-19-43/h5-10,20-21,26-27,45H,3-4,11-19,22H2,1-2H3,(H2,39,46)(H,41,48)
InChIKeyPSOGQFHVOQTGBP-UHFFFAOYSA-N
XLogP5.45
TPSA141.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The IUPAC name of 5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (CID 24852681) is 5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.
What is the SMILES notation for 5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The canonical SMILES for 5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(=O)N4CCC(O)CC4)cc3)nc2C)CC1.
What is the InChIKey of 5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The InChIKey is PSOGQFHVOQTGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N6O5/c1-3-4-15-44(36(48)41-32-20-29(34(39)46)30(37)21-31(32)38)26-11-16-42(17-12-26)22-25-7-10-33(40-23(25)2)49-28-8-5-24(6-9-28)35(47)43-18-13-27(45)14-19-43/h5-10,20-21,26-27,45H,3-4,11-19,22H2,1-2H3,(H2,39,46)(H,41,48).
What are the key properties of 5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide has a molecular weight of 678.78 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl-[1-[[6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 24852681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).