(2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide

C16H23F3N2O3 — CID 94050612

IUPAC(2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide
SMILESCc1ccc([C@](O)(CCNC(=O)N2CCCC[C@@H]2C)C(F)(F)F)o1
InChIInChI=1S/C16H23F3N2O3/c1-11-5-3-4-10-21(11)14(22)20-9-8-15(23,16(17,18)19)13-7-6-12(2)24-13/h6-7,11,23H,3-5,8-10H2,1-2H3,(H,20,22)/t11-,15+/m0/s1
InChIKeyRLOGELNAHDGYDB-XHDPSFHLSA-N
MW348.37 g/mol
LogP3.31
Rot. Bonds4

About (2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide

(2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide (PubChem CID 94050612) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is (2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide
PubChem CID94050612
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Name(2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide
SMILESCc1ccc([C@](O)(CCNC(=O)N2CCCC[C@@H]2C)C(F)(F)F)o1
InChIInChI=1S/C16H23F3N2O3/c1-11-5-3-4-10-21(11)14(22)20-9-8-15(23,16(17,18)19)13-7-6-12(2)24-13/h6-7,11,23H,3-5,8-10H2,1-2H3,(H,20,22)/t11-,15+/m0/s1
InChIKeyRLOGELNAHDGYDB-XHDPSFHLSA-N
XLogP3.31
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide
CID 94050611
N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]pyrrolidine-1-carboxamide
CID 94021046
N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]cyclobutanecarboxamide
CID 94144374
4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide
CID 42954471
N-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 43061381
4-(difluoromethylsulfanyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]benzamide
CID 38789680
1-(1H-pyrazol-4-yl)-3-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea
CID 94050588
tert-butyl N-[2-[[(2R)-2-methylpiperidine-1-carbonyl]amino]ethyl]carbamate
CID 95321341
(2R)-2-methyl-N-[2-[(2R)-oxolan-2-yl]ethyl]piperidine-1-carboxamide
CID 95637959
N-(cyclohexylmethyl)-2-methylpiperidine-1-carboxamide
CID 108902901
N-[2-(2-bromophenyl)ethyl]-2-methylpiperidine-1-carboxamide
CID 48964058
3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one
CID 138969081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide?
The IUPAC name of (2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide (CID 94050612) is (2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide.
What is the SMILES notation for (2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide?
The canonical SMILES for (2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide is Cc1ccc([C@](O)(CCNC(=O)N2CCCC[C@@H]2C)C(F)(F)F)o1.
What is the InChIKey of (2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide?
The InChIKey is RLOGELNAHDGYDB-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H23F3N2O3/c1-11-5-3-4-10-21(11)14(22)20-9-8-15(23,16(17,18)19)13-7-6-12(2)24-13/h6-7,11,23H,3-5,8-10H2,1-2H3,(H,20,22)/t11-,15+/m0/s1.
What are the key properties of (2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide?
(2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide has a molecular weight of 348.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperidine-1-carboxamide is sourced from PubChem (CID 94050612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).