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

C23H23ClF2N2O2 — CID 57394339

IUPAC(3R,3'S)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESO=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccccc1Cl)C1CC1
InChIInChI=1S/C23H23ClF2N2O2/c24-19-4-2-1-3-14(19)12-28(16-5-6-16)22(29)18-11-27-8-7-23(18)17-10-21(26)20(25)9-15(17)13-30-23/h1-4,9-10,16,18,27H,5-8,11-13H2/t18-,23+/m1/s1
InChIKeyYUCWSJHYTURXJL-JPYJTQIMSA-N
MW432.90 g/mol
LogP4.14
Rot. Bonds4

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

(3R,3'S)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57394339) has the molecular formula C23H23ClF2N2O2 and a molecular weight of 432.90 g/mol. Its IUPAC name is (3R,3'S)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
PubChem CID57394339
Molecular FormulaC23H23ClF2N2O2
Molecular Weight432.90 g/mol
Exact Mass432.14
IUPAC Name(3R,3'S)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESO=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccccc1Cl)C1CC1
InChIInChI=1S/C23H23ClF2N2O2/c24-19-4-2-1-3-14(19)12-28(16-5-6-16)22(29)18-11-27-8-7-23(18)17-10-21(26)20(25)9-15(17)13-30-23/h1-4,9-10,16,18,27H,5-8,11-13H2/t18-,23+/m1/s1
InChIKeyYUCWSJHYTURXJL-JPYJTQIMSA-N
XLogP4.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 54.14
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-[(2-chlorophenyl)methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The IUPAC name of (3R,3'S)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 57394339) is (3R,3'S)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.
What is the SMILES notation for (3R,3'S)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccccc1Cl)C1CC1.
What is the InChIKey of (3R,3'S)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The InChIKey is YUCWSJHYTURXJL-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H23ClF2N2O2/c24-19-4-2-1-3-14(19)12-28(16-5-6-16)22(29)18-11-27-8-7-23(18)17-10-21(26)20(25)9-15(17)13-30-23/h1-4,9-10,16,18,27H,5-8,11-13H2/t18-,23+/m1/s1.
What are the key properties of (3R,3'S)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
(3R,3'S)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 432.90 g/mol, XLogP of 4.14, 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-[(2-chlorophenyl)methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57394339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).