2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide

C25H32ClF3N4O4S — CID 59293186

IUPAC2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide
SMILESCCCC1CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2C(F)(F)F)CCN1c1ccc(NS(C)(=O)=O)cn1
InChIInChI=1S/C25H32ClF3N4O4S/c1-5-6-19-14-17(11-12-33(19)22-10-8-18(15-30-22)32-38(4,35)36)31-23(34)24(2,3)37-21-9-7-16(26)13-20(21)25(27,28)29/h7-10,13,15,17,19,32H,5-6,11-12,14H2,1-4H3,(H,31,34)
InChIKeyRIBKJVMZLQVYQR-UHFFFAOYSA-N
MW577.07 g/mol
LogP5.24
Rot. Bonds9

About 2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide

2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide (PubChem CID 59293186) has the molecular formula C25H32ClF3N4O4S and a molecular weight of 577.07 g/mol. Its IUPAC name is 2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide
PubChem CID59293186
Molecular FormulaC25H32ClF3N4O4S
Molecular Weight577.07 g/mol
Exact Mass576.18
IUPAC Name2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide
SMILESCCCC1CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2C(F)(F)F)CCN1c1ccc(NS(C)(=O)=O)cn1
InChIInChI=1S/C25H32ClF3N4O4S/c1-5-6-19-14-17(11-12-33(19)22-10-8-18(15-30-22)32-38(4,35)36)31-23(34)24(2,3)37-21-9-7-16(26)13-20(21)25(27,28)29/h7-10,13,15,17,19,32H,5-6,11-12,14H2,1-4H3,(H,31,34)
InChIKeyRIBKJVMZLQVYQR-UHFFFAOYSA-N
XLogP5.24
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.07
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide (CID 59293186) is 2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide is CCCC1CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2C(F)(F)F)CCN1c1ccc(NS(C)(=O)=O)cn1.
What is the InChIKey of 2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide?
The InChIKey is RIBKJVMZLQVYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF3N4O4S/c1-5-6-19-14-17(11-12-33(19)22-10-8-18(15-30-22)32-38(4,35)36)31-23(34)24(2,3)37-21-9-7-16(26)13-20(21)25(27,28)29/h7-10,13,15,17,19,32H,5-6,11-12,14H2,1-4H3,(H,31,34).
What are the key properties of 2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide?
2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide has a molecular weight of 577.07 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(trifluoromethyl)phenoxy]-N-[1-[5-(methanesulfonamido)-2-pyridinyl]-2-propylpiperidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 59293186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).