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

C18H25F3N2O3 — CID 90044789

IUPAC(2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide
SMILESCCN(CCCc1ccccc1)C(=O)[C@H]1N[C@H](C(F)F)[C@@H](O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C18H25F3N2O3/c1-2-23(10-6-9-11-7-4-3-5-8-11)18(26)14-16(25)12(19)15(24)13(22-14)17(20)21/h3-5,7-8,12-17,22,24-25H,2,6,9-10H2,1H3/t12-,13+,14+,15+,16+/m1/s1
InChIKeyXLTRZJZECJLFHX-YXMSTPNBSA-N
MW374.40 g/mol
LogP1.13
Rot. Bonds7

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

(2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide (PubChem CID 90044789) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide
PubChem CID90044789
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Name(2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide
SMILESCCN(CCCc1ccccc1)C(=O)[C@H]1N[C@H](C(F)F)[C@@H](O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C18H25F3N2O3/c1-2-23(10-6-9-11-7-4-3-5-8-11)18(26)14-16(25)12(19)15(24)13(22-14)17(20)21/h3-5,7-8,12-17,22,24-25H,2,6,9-10H2,1H3/t12-,13+,14+,15+,16+/m1/s1
InChIKeyXLTRZJZECJLFHX-YXMSTPNBSA-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-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 90044303
(2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 90044322
3-[ethyl(3-phenylpropyl)amino]butanoic acid
CID 62826742
(2R,3S)-N-ethyl-2-methyl-N-(2-phenylethyl)morpholine-3-carboxamide;hydrochloride
CID 120926011
1,3-diethyl-1-(4-phenylbutyl)urea
CID 138979891
N-ethyl-N-(3-hydroxypropyl)-4-phenylbutanamide
CID 115772082
N-ethyl-N-(3-phenylpropyl)hydroxylamine
CID 146633464
N-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide
CID 90044691
2-chloro-N,N-diethyl-4-phenylbutanamide
CID 62880249
3-[ethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
CID 62853866
N-dodecyl-N-ethyl-3-phenylpropanamide
CID 91693976
N,N-diethyl-4-(3-phenylpropyl)benzamide
CID 102226026

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide?
The IUPAC name of (2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide (CID 90044789) is (2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide is CCN(CCCc1ccccc1)C(=O)[C@H]1N[C@H](C(F)F)[C@@H](O)[C@@H](F)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide?
The InChIKey is XLTRZJZECJLFHX-YXMSTPNBSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-2-23(10-6-9-11-7-4-3-5-8-11)18(26)14-16(25)12(19)15(24)13(22-14)17(20)21/h3-5,7-8,12-17,22,24-25H,2,6,9-10H2,1H3/t12-,13+,14+,15+,16+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide?
(2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(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 (2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide is sourced from PubChem (CID 90044789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).