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

C18H25F3N2O3 — CID 73335561

IUPAC(2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1[C@@H](F)[C@@H](O)[C@H](O)[C@@H](C(F)F)N1CCCc1ccccc1
InChIInChI=1S/C18H25F3N2O3/c1-2-22-18(26)13-12(19)15(24)16(25)14(17(20)21)23(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12-17,24-25H,2,6,9-10H2,1H3,(H,22,26)/t12-,13+,14+,15-,16-/m1/s1
InChIKeyMRUYKADKBQSGGI-LYYZXLFJSA-N
MW374.40 g/mol
LogP1.13
Rot. Bonds7

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

(2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide (PubChem CID 73335561) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide
PubChem CID73335561
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Name(2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1[C@@H](F)[C@@H](O)[C@H](O)[C@@H](C(F)F)N1CCCc1ccccc1
InChIInChI=1S/C18H25F3N2O3/c1-2-22-18(26)13-12(19)15(24)16(25)14(17(20)21)23(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12-17,24-25H,2,6,9-10H2,1H3,(H,22,26)/t12-,13+,14+,15-,16-/m1/s1
InChIKeyMRUYKADKBQSGGI-LYYZXLFJSA-N
XLogP1.13
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide
CID 73335455
N-ethyl-3,4,5-trihydroxy-6-methyl-1-(2-phenylethyl)piperidine-2-carboxamide
CID 123703055
2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide
CID 123770569
2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide
CID 73388626
N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-1-(3-phenylpropanoyl)piperidine-2-carboxamide
CID 123825620
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
(2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 90044789
(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
N-butan-2-yl-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 5127032

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide (CID 73335561) is (2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide is CCNC(=O)[C@@H]1[C@@H](F)[C@@H](O)[C@H](O)[C@@H](C(F)F)N1CCCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide?
The InChIKey is MRUYKADKBQSGGI-LYYZXLFJSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-2-22-18(26)13-12(19)15(24)16(25)14(17(20)21)23(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12-17,24-25H,2,6,9-10H2,1H3,(H,22,26)/t12-,13+,14+,15-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide?
(2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide is sourced from PubChem (CID 73335561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).