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

C21H38F2N2O5S — CID 10479760

IUPAC(2S,4R)-4-(5,5-difluoropentyl)-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](CCCCC(F)F)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H38F2N2O5S/c1-11(2)15(19-17(27)16(26)18(28)21(30-19)31-3)25-20(29)13-10-12(8-9-24-13)6-4-5-7-14(22)23/h11-19,21,24,26-28H,4-10H2,1-3H3,(H,25,29)/t12-,13+,15-,16+,17-,18-,19-,21-/m1/s1
InChIKeyDKOUTMDQGACRNY-IZSQDAMJSA-N
MW468.61 g/mol
LogP1.49
Rot. Bonds10

About (2S,4R)-4-(5,5-difluoropentyl)-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-(5,5-difluoropentyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide (PubChem CID 10479760) has the molecular formula C21H38F2N2O5S and a molecular weight of 468.61 g/mol. Its IUPAC name is (2S,4R)-4-(5,5-difluoropentyl)-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-(5,5-difluoropentyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
PubChem CID10479760
Molecular FormulaC21H38F2N2O5S
Molecular Weight468.61 g/mol
Exact Mass468.25
IUPAC Name(2S,4R)-4-(5,5-difluoropentyl)-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](CCCCC(F)F)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H38F2N2O5S/c1-11(2)15(19-17(27)16(26)18(28)21(30-19)31-3)25-20(29)13-10-12(8-9-24-13)6-4-5-7-14(22)23/h11-19,21,24,26-28H,4-10H2,1-3H3,(H,25,29)/t12-,13+,15-,16+,17-,18-,19-,21-/m1/s1
InChIKeyDKOUTMDQGACRNY-IZSQDAMJSA-N
XLogP1.49
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(5,5-difluoropentyl)-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-(5,5-difluoropentyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide (CID 10479760) is (2S,4R)-4-(5,5-difluoropentyl)-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-(5,5-difluoropentyl)-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-(5,5-difluoropentyl)-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](CCCCC(F)F)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,4R)-4-(5,5-difluoropentyl)-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 DKOUTMDQGACRNY-IZSQDAMJSA-N. The full InChI is InChI=1S/C21H38F2N2O5S/c1-11(2)15(19-17(27)16(26)18(28)21(30-19)31-3)25-20(29)13-10-12(8-9-24-13)6-4-5-7-14(22)23/h11-19,21,24,26-28H,4-10H2,1-3H3,(H,25,29)/t12-,13+,15-,16+,17-,18-,19-,21-/m1/s1.
What are the key properties of (2S,4R)-4-(5,5-difluoropentyl)-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-(5,5-difluoropentyl)-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 468.61 g/mol, XLogP of 1.49, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(5,5-difluoropentyl)-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 10479760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).