2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide

C26H29Cl2F3N2O4S — CID 56591462

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide
SMILESCCC(CC)N1C(=O)[C@@](C)(CC(=O)NS(=O)(=O)C(F)(F)F)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H29Cl2F3N2O4S/c1-4-20(5-2)33-23(16-9-11-18(27)12-10-16)21(17-7-6-8-19(28)13-17)14-25(3,24(33)35)15-22(34)32-38(36,37)26(29,30)31/h6-13,20-21,23H,4-5,14-15H2,1-3H3,(H,32,34)/t21-,23-,25-/m1/s1
InChIKeyNFXVQJVJXORTSV-GZGNHOFSSA-N
MW593.50 g/mol
LogP6.60
Rot. Bonds8

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 56591462) has the molecular formula C26H29Cl2F3N2O4S and a molecular weight of 593.50 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide
PubChem CID56591462
Molecular FormulaC26H29Cl2F3N2O4S
Molecular Weight593.50 g/mol
Exact Mass592.12
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide
SMILESCCC(CC)N1C(=O)[C@@](C)(CC(=O)NS(=O)(=O)C(F)(F)F)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H29Cl2F3N2O4S/c1-4-20(5-2)33-23(16-9-11-18(27)12-10-16)21(17-7-6-8-19(28)13-17)14-25(3,24(33)35)15-22(34)32-38(36,37)26(29,30)31/h6-13,20-21,23H,4-5,14-15H2,1-3H3,(H,32,34)/t21-,23-,25-/m1/s1
InChIKeyNFXVQJVJXORTSV-GZGNHOFSSA-N
XLogP6.60
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.50
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide (CID 56591462) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide is CCC(CC)N1C(=O)[C@@](C)(CC(=O)NS(=O)(=O)C(F)(F)F)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is NFXVQJVJXORTSV-GZGNHOFSSA-N. The full InChI is InChI=1S/C26H29Cl2F3N2O4S/c1-4-20(5-2)33-23(16-9-11-18(27)12-10-16)21(17-7-6-8-19(28)13-17)14-25(3,24(33)35)15-22(34)32-38(36,37)26(29,30)31/h6-13,20-21,23H,4-5,14-15H2,1-3H3,(H,32,34)/t21-,23-,25-/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 593.50 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 56591462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).