trans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide

C17H19F4NO3 — CID 143725142

IUPACtrans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)(C[C@]1(C(F)(F)F)C(O)[C@H]1C(N)=O)c1cc(F)cc2c1OCC2
InChIInChI=1S/C17H19F4NO3/c1-15(2,10-6-9(18)5-8-3-4-25-12(8)10)7-16(17(19,20)21)11(13(16)23)14(22)24/h5-6,11,13,23H,3-4,7H2,1-2H3,(H2,22,24)/t11-,13?,16+/m0/s1
InChIKeyNTSVRPSGWNGCEL-VKCPWKDNSA-N
MW361.34 g/mol
LogP2.45
Rot. Bonds4

About trans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide

trans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 143725142) has the molecular formula C17H19F4NO3 and a molecular weight of 361.34 g/mol. Its IUPAC name is trans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID143725142
Molecular FormulaC17H19F4NO3
Molecular Weight361.34 g/mol
Exact Mass361.13
IUPAC Nametrans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)(C[C@]1(C(F)(F)F)C(O)[C@H]1C(N)=O)c1cc(F)cc2c1OCC2
InChIInChI=1S/C17H19F4NO3/c1-15(2,10-6-9(18)5-8-3-4-25-12(8)10)7-16(17(19,20)21)11(13(16)23)14(22)24/h5-6,11,13,23H,3-4,7H2,1-2H3,(H2,22,24)/t11-,13?,16+/m0/s1
InChIKeyNTSVRPSGWNGCEL-VKCPWKDNSA-N
XLogP2.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide (CID 143725142) is trans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide is CC(C)(C[C@]1(C(F)(F)F)C(O)[C@H]1C(N)=O)c1cc(F)cc2c1OCC2.
What is the InChIKey of trans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is NTSVRPSGWNGCEL-VKCPWKDNSA-N. The full InChI is InChI=1S/C17H19F4NO3/c1-15(2,10-6-9(18)5-8-3-4-25-12(8)10)7-16(17(19,20)21)11(13(16)23)14(22)24/h5-6,11,13,23H,3-4,7H2,1-2H3,(H2,22,24)/t11-,13?,16+/m0/s1.
What are the key properties of trans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide?
trans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 361.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-hydroxy-2-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 143725142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).