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

C31H36F2N4O5S — CID 11592528

IUPAC5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C31H36F2N4O5S/c1-3-4-15-37(31(39)35-29-18-26(30(34)38)27(32)19-28(29)33)22-13-16-36(17-14-22)20-21-5-7-23(8-6-21)42-24-9-11-25(12-10-24)43(2,40)41/h5-12,18-19,22H,3-4,13-17,20H2,1-2H3,(H2,34,38)(H,35,39)
InChIKeyIIIGSLVYZUIUOC-UHFFFAOYSA-N
MW614.72 g/mol
LogP5.56
Rot. Bonds11

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

5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (PubChem CID 11592528) has the molecular formula C31H36F2N4O5S and a molecular weight of 614.72 g/mol. Its IUPAC name is 5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
PubChem CID11592528
Molecular FormulaC31H36F2N4O5S
Molecular Weight614.72 g/mol
Exact Mass614.24
IUPAC Name5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C31H36F2N4O5S/c1-3-4-15-37(31(39)35-29-18-26(30(34)38)27(32)19-28(29)33)22-13-16-36(17-14-22)20-21-5-7-23(8-6-21)42-24-9-11-25(12-10-24)43(2,40)41/h5-12,18-19,22H,3-4,13-17,20H2,1-2H3,(H2,34,38)(H,35,39)
InChIKeyIIIGSLVYZUIUOC-UHFFFAOYSA-N
XLogP5.56
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The IUPAC name of 5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (CID 11592528) is 5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.
What is the SMILES notation for 5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The canonical SMILES for 5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of 5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The InChIKey is IIIGSLVYZUIUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O5S/c1-3-4-15-37(31(39)35-29-18-26(30(34)38)27(32)19-28(29)33)22-13-16-36(17-14-22)20-21-5-7-23(8-6-21)42-24-9-11-25(12-10-24)43(2,40)41/h5-12,18-19,22H,3-4,13-17,20H2,1-2H3,(H2,34,38)(H,35,39).
What are the key properties of 5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide has a molecular weight of 614.72 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 11592528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).