(1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide

C16H25F3N2O3 — CID 171675096

IUPAC(1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)C(C)(O)C(F)(F)F
InChIInChI=1S/C16H25F3N2O3/c1-8(2)7-20-13(22)11-9-4-5-10(6-9)12(11)21-14(23)15(3,24)16(17,18)19/h8-12,24H,4-7H2,1-3H3,(H,20,22)(H,21,23)/t9-,10+,11+,12+,15?/m0/s1
InChIKeyUKJZAZNQDRHUMH-JOEXINGQSA-N
MW350.38 g/mol
LogP1.60
Rot. Bonds5

About (1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171675096) has the molecular formula C16H25F3N2O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171675096
Molecular FormulaC16H25F3N2O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Name(1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)C(C)(O)C(F)(F)F
InChIInChI=1S/C16H25F3N2O3/c1-8(2)7-20-13(22)11-9-4-5-10(6-9)12(11)21-14(23)15(3,24)16(17,18)19/h8-12,24H,4-7H2,1-3H3,(H,20,22)(H,21,23)/t9-,10+,11+,12+,15?/m0/s1
InChIKeyUKJZAZNQDRHUMH-JOEXINGQSA-N
XLogP1.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 163395342
(1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 163395343
3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 167110752
3-[(2,2,2-Trifluoroacetyl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 175889028
3-amino-N-[2-(trifluoromethyl)cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 64376865
3-amino-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64377035
3-amino-N-ethyl-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64377095
3-amino-N-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64377686
3-amino-N-butyl-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64378033
3-amino-N-methyl-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64378216
3-amino-N-propyl-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64378223
3-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 64378650

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 171675096) is (1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide is CC(C)CNC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)C(C)(O)C(F)(F)F.
What is the InChIKey of (1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is UKJZAZNQDRHUMH-JOEXINGQSA-N. The full InChI is InChI=1S/C16H25F3N2O3/c1-8(2)7-20-13(22)11-9-4-5-10(6-9)12(11)21-14(23)15(3,24)16(17,18)19/h8-12,24H,4-7H2,1-3H3,(H,20,22)(H,21,23)/t9-,10+,11+,12+,15?/m0/s1.
What are the key properties of (1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171675096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).