(2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide

C18H26F2N2O4 — CID 73335455

IUPAC(2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](C(F)F)N1CCCc1ccccc1
InChIInChI=1S/C18H26F2N2O4/c1-2-21-18(26)13-15(24)16(25)14(23)12(17(19)20)22(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12-17,23-25H,2,6,9-10H2,1H3,(H,21,26)/t12-,13-,14+,15+,16-/m0/s1
InChIKeyJHVVCPNRYSFPDG-RBZJEDDUSA-N
MW372.41 g/mol
LogP0.16
Rot. Bonds7

About (2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide

(2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide (PubChem CID 73335455) has the molecular formula C18H26F2N2O4 and a molecular weight of 372.41 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide
PubChem CID73335455
Molecular FormulaC18H26F2N2O4
Molecular Weight372.41 g/mol
Exact Mass372.19
IUPAC Name(2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](C(F)F)N1CCCc1ccccc1
InChIInChI=1S/C18H26F2N2O4/c1-2-21-18(26)13-15(24)16(25)14(23)12(17(19)20)22(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12-17,23-25H,2,6,9-10H2,1H3,(H,21,26)/t12-,13-,14+,15+,16-/m0/s1
InChIKeyJHVVCPNRYSFPDG-RBZJEDDUSA-N
XLogP0.16
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide
CID 73335561
N-ethyl-3,4,5-trihydroxy-6-methyl-1-(2-phenylethyl)piperidine-2-carboxamide
CID 123703055
N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-1-(3-phenylpropanoyl)piperidine-2-carboxamide
CID 123825620
2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide
CID 73388626
2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide
CID 172784077
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
N-ethyl-6-phenylhexanamide
CID 70953257
2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide
CID 123770569
(2R)-2-(ethylamino)-5-phenylpentanoic acid
CID 151918023
1-[6-(3-phenylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 11666232
3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
CID 4949518
(2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 90044303

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide?
The IUPAC name of (2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide (CID 73335455) is (2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide?
The canonical SMILES for (2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide is CCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](C(F)F)N1CCCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide?
The InChIKey is JHVVCPNRYSFPDG-RBZJEDDUSA-N. The full InChI is InChI=1S/C18H26F2N2O4/c1-2-21-18(26)13-15(24)16(25)14(23)12(17(19)20)22(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12-17,23-25H,2,6,9-10H2,1H3,(H,21,26)/t12-,13-,14+,15+,16-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide?
(2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide has a molecular weight of 372.41 g/mol, XLogP of 0.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide is sourced from PubChem (CID 73335455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).