5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane

C31H39F2N5O5S — CID 160509539

IUPAC5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane
SMILESC.CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(S(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C30H35F2N5O5S.CH4/c1-3-4-13-37(30(39)35-27-16-24(29(33)38)25(31)17-26(27)32)21-11-14-36(15-12-21)19-20-5-10-28(34-18-20)42-22-6-8-23(9-7-22)43(2,40)41;/h5-10,16-18,21H,3-4,11-15,19H2,1-2H3,(H2,33,38)(H,35,39);1H4
InChIKeyQSWBYQISFRKDIJ-UHFFFAOYSA-N
MW631.75 g/mol
LogP5.59
Rot. Bonds11

About 5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane

5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane (PubChem CID 160509539) has the molecular formula C31H39F2N5O5S and a molecular weight of 631.75 g/mol. Its IUPAC name is 5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane.

Molecular Properties

Compound Name5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane
PubChem CID160509539
Molecular FormulaC31H39F2N5O5S
Molecular Weight631.75 g/mol
Exact Mass631.26
IUPAC Name5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane
SMILESC.CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(S(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C30H35F2N5O5S.CH4/c1-3-4-13-37(30(39)35-27-16-24(29(33)38)25(31)17-26(27)32)21-11-14-36(15-12-21)19-20-5-10-28(34-18-20)42-22-6-8-23(9-7-22)43(2,40)41;/h5-10,16-18,21H,3-4,11-15,19H2,1-2H3,(H2,33,38)(H,35,39);1H4
InChIKeyQSWBYQISFRKDIJ-UHFFFAOYSA-N
XLogP5.59
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane?
The IUPAC name of 5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane (CID 160509539) is 5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane.
What is the SMILES notation for 5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane?
The canonical SMILES for 5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane is C.CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(S(C)(=O)=O)cc3)nc2)CC1.
What is the InChIKey of 5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane?
The InChIKey is QSWBYQISFRKDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O5S.CH4/c1-3-4-13-37(30(39)35-27-16-24(29(33)38)25(31)17-26(27)32)21-11-14-36(15-12-21)19-20-5-10-28(34-18-20)42-22-6-8-23(9-7-22)43(2,40)41;/h5-10,16-18,21H,3-4,11-15,19H2,1-2H3,(H2,33,38)(H,35,39);1H4.
What are the key properties of 5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane?
5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane has a molecular weight of 631.75 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane is sourced from PubChem (CID 160509539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).