(3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

C23H22Cl2F2N2O2 — CID 57403067

IUPAC(3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESO=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C23H22Cl2F2N2O2/c24-18-3-1-2-13(21(18)25)11-29(15-4-5-15)22(30)17-10-28-7-6-23(17)16-9-20(27)19(26)8-14(16)12-31-23/h1-3,8-9,15,17,28H,4-7,10-12H2/t17-,23+/m1/s1
InChIKeyCQJOBYOSYKVBFX-HXOBKFHXSA-N
MW467.34 g/mol
LogP4.80
Rot. Bonds4

About (3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

(3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57403067) has the molecular formula C23H22Cl2F2N2O2 and a molecular weight of 467.34 g/mol. Its IUPAC name is (3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
PubChem CID57403067
Molecular FormulaC23H22Cl2F2N2O2
Molecular Weight467.34 g/mol
Exact Mass466.10
IUPAC Name(3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESO=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C23H22Cl2F2N2O2/c24-18-3-1-2-13(21(18)25)11-29(15-4-5-15)22(30)17-10-28-7-6-23(17)16-9-20(27)19(26)8-14(16)12-31-23/h1-3,8-9,15,17,28H,4-7,10-12H2/t17-,23+/m1/s1
InChIKeyCQJOBYOSYKVBFX-HXOBKFHXSA-N
XLogP4.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The IUPAC name of (3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 57403067) is (3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.
What is the SMILES notation for (3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc(Cl)c1Cl)C1CC1.
What is the InChIKey of (3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The InChIKey is CQJOBYOSYKVBFX-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H22Cl2F2N2O2/c24-18-3-1-2-13(21(18)25)11-29(15-4-5-15)22(30)17-10-28-7-6-23(17)16-9-20(27)19(26)8-14(16)12-31-23/h1-3,8-9,15,17,28H,4-7,10-12H2/t17-,23+/m1/s1.
What are the key properties of (3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
(3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 467.34 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57403067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).