N-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C26H28F3NO3 — CID 25016744

IUPACN-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC3(CC2)OCc2ccccc23)cc1)C(F)(F)F
InChIInChI=1S/C26H28F3NO3/c1-24(32,26(27,28)29)19-8-6-17(7-9-19)23(31)30(20-10-11-20)21-12-14-25(15-13-21)22-5-3-2-4-18(22)16-33-25/h2-9,20-21,32H,10-16H2,1H3/t21?,24-,25?/m0/s1
InChIKeyHYGYMISMTQWNJV-QNVARPAVSA-N
MW459.51 g/mol
LogP5.43
Rot. Bonds4

About N-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25016744) has the molecular formula C26H28F3NO3 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25016744
Molecular FormulaC26H28F3NO3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC NameN-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC3(CC2)OCc2ccccc23)cc1)C(F)(F)F
InChIInChI=1S/C26H28F3NO3/c1-24(32,26(27,28)29)19-8-6-17(7-9-19)23(31)30(20-10-11-20)21-12-14-25(15-13-21)22-5-3-2-4-18(22)16-33-25/h2-9,20-21,32H,10-16H2,1H3/t21?,24-,25?/m0/s1
InChIKeyHYGYMISMTQWNJV-QNVARPAVSA-N
XLogP5.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25016744) is N-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC3(CC2)OCc2ccccc23)cc1)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is HYGYMISMTQWNJV-QNVARPAVSA-N. The full InChI is InChI=1S/C26H28F3NO3/c1-24(32,26(27,28)29)19-8-6-17(7-9-19)23(31)30(20-10-11-20)21-12-14-25(15-13-21)22-5-3-2-4-18(22)16-33-25/h2-9,20-21,32H,10-16H2,1H3/t21?,24-,25?/m0/s1.
What are the key properties of N-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 459.51 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25016744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).