4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide

C26H26ClF5N2O4S — CID 118353841

IUPAC4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F
InChIInChI=1S/C26H26ClF5N2O4S/c27-21-10-16(26(30,31)32)11-23(24(21)29)38-17-5-7-34(8-6-17)13-15-9-22(28)20(12-19(15)14-1-2-14)25(35)33-39(36,37)18-3-4-18/h9-12,14,17-18H,1-8,13H2,(H,33,35)
InChIKeyISSVVVAHHBUBCQ-UHFFFAOYSA-N
MW593.01 g/mol
LogP5.78
Rot. Bonds8

About 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide

4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide (PubChem CID 118353841) has the molecular formula C26H26ClF5N2O4S and a molecular weight of 593.01 g/mol. Its IUPAC name is 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
PubChem CID118353841
Molecular FormulaC26H26ClF5N2O4S
Molecular Weight593.01 g/mol
Exact Mass592.12
IUPAC Name4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F
InChIInChI=1S/C26H26ClF5N2O4S/c27-21-10-16(26(30,31)32)11-23(24(21)29)38-17-5-7-34(8-6-17)13-15-9-22(28)20(12-19(15)14-1-2-14)25(35)33-39(36,37)18-3-4-18/h9-12,14,17-18H,1-8,13H2,(H,33,35)
InChIKeyISSVVVAHHBUBCQ-UHFFFAOYSA-N
XLogP5.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.01
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The IUPAC name of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide (CID 118353841) is 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide.
What is the SMILES notation for 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The canonical SMILES for 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F.
What is the InChIKey of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The InChIKey is ISSVVVAHHBUBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF5N2O4S/c27-21-10-16(26(30,31)32)11-23(24(21)29)38-17-5-7-34(8-6-17)13-15-9-22(28)20(12-19(15)14-1-2-14)25(35)33-39(36,37)18-3-4-18/h9-12,14,17-18H,1-8,13H2,(H,33,35).
What are the key properties of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide has a molecular weight of 593.01 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide is sourced from PubChem (CID 118353841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).