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

C19H34F2N2O5S — CID 10003382

IUPAC(2S,4R)-4-(3,3-difluoropropyl)-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](CCC(F)F)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H34F2N2O5S/c1-9(2)13(17-15(25)14(24)16(26)19(28-17)29-3)23-18(27)11-8-10(6-7-22-11)4-5-12(20)21/h9-17,19,22,24-26H,4-8H2,1-3H3,(H,23,27)/t10-,11+,13-,14+,15-,16-,17-,19-/m1/s1
InChIKeyMEWAKMMPJGCDCV-LFVVFAJESA-N
MW440.55 g/mol
LogP0.71
Rot. Bonds8

About (2S,4R)-4-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide (PubChem CID 10003382) has the molecular formula C19H34F2N2O5S and a molecular weight of 440.55 g/mol. Its IUPAC name is (2S,4R)-4-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
PubChem CID10003382
Molecular FormulaC19H34F2N2O5S
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name(2S,4R)-4-(3,3-difluoropropyl)-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](CCC(F)F)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H34F2N2O5S/c1-9(2)13(17-15(25)14(24)16(26)19(28-17)29-3)23-18(27)11-8-10(6-7-22-11)4-5-12(20)21/h9-17,19,22,24-26H,4-8H2,1-3H3,(H,23,27)/t10-,11+,13-,14+,15-,16-,17-,19-/m1/s1
InChIKeyMEWAKMMPJGCDCV-LFVVFAJESA-N
XLogP0.71
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide (CID 10003382) is (2S,4R)-4-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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](CCC(F)F)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,4R)-4-(3,3-difluoropropyl)-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 MEWAKMMPJGCDCV-LFVVFAJESA-N. The full InChI is InChI=1S/C19H34F2N2O5S/c1-9(2)13(17-15(25)14(24)16(26)19(28-17)29-3)23-18(27)11-8-10(6-7-22-11)4-5-12(20)21/h9-17,19,22,24-26H,4-8H2,1-3H3,(H,23,27)/t10-,11+,13-,14+,15-,16-,17-,19-/m1/s1.
What are the key properties of (2S,4R)-4-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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 440.55 g/mol, XLogP of 0.71, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(3,3-difluoropropyl)-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 10003382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).