2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide

C25H31Cl2FN2O4S — CID 155781710

IUPAC2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide
SMILESCC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)NCC3CCN(S(=O)(=O)C(C)C)CC3)c2Cl)c1
InChIInChI=1S/C25H31Cl2FN2O4S/c1-15(2)18-11-19(28)13-20(12-18)34-24-22(26)6-5-21(23(24)27)25(31)29-14-17-7-9-30(10-8-17)35(32,33)16(3)4/h5-6,11-13,15-17H,7-10,14H2,1-4H3,(H,29,31)
InChIKeyHIOHDKXDFMUSKZ-UHFFFAOYSA-N
MW545.50 g/mol
LogP6.23
Rot. Bonds8

About 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide

2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide (PubChem CID 155781710) has the molecular formula C25H31Cl2FN2O4S and a molecular weight of 545.50 g/mol. Its IUPAC name is 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide
PubChem CID155781710
Molecular FormulaC25H31Cl2FN2O4S
Molecular Weight545.50 g/mol
Exact Mass544.14
IUPAC Name2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide
SMILESCC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)NCC3CCN(S(=O)(=O)C(C)C)CC3)c2Cl)c1
InChIInChI=1S/C25H31Cl2FN2O4S/c1-15(2)18-11-19(28)13-20(12-18)34-24-22(26)6-5-21(23(24)27)25(31)29-14-17-7-9-30(10-8-17)35(32,33)16(3)4/h5-6,11-13,15-17H,7-10,14H2,1-4H3,(H,29,31)
InChIKeyHIOHDKXDFMUSKZ-UHFFFAOYSA-N
XLogP6.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide (CID 155781710) is 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide is CC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)NCC3CCN(S(=O)(=O)C(C)C)CC3)c2Cl)c1.
What is the InChIKey of 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide?
The InChIKey is HIOHDKXDFMUSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2FN2O4S/c1-15(2)18-11-19(28)13-20(12-18)34-24-22(26)6-5-21(23(24)27)25(31)29-14-17-7-9-30(10-8-17)35(32,33)16(3)4/h5-6,11-13,15-17H,7-10,14H2,1-4H3,(H,29,31).
What are the key properties of 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide?
2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide has a molecular weight of 545.50 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 155781710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).