(2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide

C20H36F2N2O5S — CID 10456650

IUPAC(2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@H](CCCC(F)F)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H36F2N2O5S/c1-10(2)14(18-16(26)15(25)17(27)20(29-18)30-3)24-19(28)12-9-11(7-8-23-12)5-4-6-13(21)22/h10-18,20,23,25-27H,4-9H2,1-3H3,(H,24,28)/t11-,12+,14-,15+,16-,17-,18-,20-/m1/s1
InChIKeyJPGDJWQEAYQZIQ-JQTBSSTASA-N
MW454.58 g/mol
LogP1.10
Rot. Bonds9

About (2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide

(2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide (PubChem CID 10456650) has the molecular formula C20H36F2N2O5S and a molecular weight of 454.58 g/mol. Its IUPAC name is (2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
PubChem CID10456650
Molecular FormulaC20H36F2N2O5S
Molecular Weight454.58 g/mol
Exact Mass454.23
IUPAC Name(2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@H](CCCC(F)F)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H36F2N2O5S/c1-10(2)14(18-16(26)15(25)17(27)20(29-18)30-3)24-19(28)12-9-11(7-8-23-12)5-4-6-13(21)22/h10-18,20,23,25-27H,4-9H2,1-3H3,(H,24,28)/t11-,12+,14-,15+,16-,17-,18-,20-/m1/s1
InChIKeyJPGDJWQEAYQZIQ-JQTBSSTASA-N
XLogP1.10
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide (CID 10456650) is (2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide is CS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@H](CCCC(F)F)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide?
The InChIKey is JPGDJWQEAYQZIQ-JQTBSSTASA-N. The full InChI is InChI=1S/C20H36F2N2O5S/c1-10(2)14(18-16(26)15(25)17(27)20(29-18)30-3)24-19(28)12-9-11(7-8-23-12)5-4-6-13(21)22/h10-18,20,23,25-27H,4-9H2,1-3H3,(H,24,28)/t11-,12+,14-,15+,16-,17-,18-,20-/m1/s1.
What are the key properties of (2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide?
(2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 1.10, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4,4-difluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide is sourced from PubChem (CID 10456650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).