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

C23H22Cl2F2N2O2 — CID 57394340

IUPAC(3R,3'S)-N-cyclopropyl-N-[(2,5-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(Cc1cc(Cl)ccc1Cl)C1CC1
InChIInChI=1S/C23H22Cl2F2N2O2/c24-15-1-4-19(25)13(7-15)11-29(16-2-3-16)22(30)18-10-28-6-5-23(18)17-9-21(27)20(26)8-14(17)12-31-23/h1,4,7-9,16,18,28H,2-3,5-6,10-12H2/t18-,23+/m1/s1
InChIKeyIPEIMNMDXCTULH-JPYJTQIMSA-N
MW467.34 g/mol
LogP4.80
Rot. Bonds4

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

(3R,3'S)-N-cyclopropyl-N-[(2,5-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57394340) has the molecular formula C23H22Cl2F2N2O2 and a molecular weight of 467.34 g/mol. Its IUPAC name is (3R,3'S)-N-cyclopropyl-N-[(2,5-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S)-N-cyclopropyl-N-[(2,5-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
PubChem CID57394340
Molecular FormulaC23H22Cl2F2N2O2
Molecular Weight467.34 g/mol
Exact Mass466.10
IUPAC Name(3R,3'S)-N-cyclopropyl-N-[(2,5-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(Cc1cc(Cl)ccc1Cl)C1CC1
InChIInChI=1S/C23H22Cl2F2N2O2/c24-15-1-4-19(25)13(7-15)11-29(16-2-3-16)22(30)18-10-28-6-5-23(18)17-9-21(27)20(26)8-14(17)12-31-23/h1,4,7-9,16,18,28H,2-3,5-6,10-12H2/t18-,23+/m1/s1
InChIKeyIPEIMNMDXCTULH-JPYJTQIMSA-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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Related Compounds

(3R,3'S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 50905013
(3R,3'S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57394341
(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[5-(3-methoxypropyl)-2,3-dimethylphenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57394342
(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57394343
(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57396096
(3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57403067
(3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 56837192
(3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57392624
(3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-yl-3-oxopropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57394345
(3R,3'S)-N-[[2-chloro-3-[3-(diethylamino)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57396098
(3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57396099
(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
CID 42641905

Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-N-cyclopropyl-N-[(2,5-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The IUPAC name of (3R,3'S)-N-cyclopropyl-N-[(2,5-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 57394340) is (3R,3'S)-N-cyclopropyl-N-[(2,5-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-[(2,5-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S)-N-cyclopropyl-N-[(2,5-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(Cc1cc(Cl)ccc1Cl)C1CC1.
What is the InChIKey of (3R,3'S)-N-cyclopropyl-N-[(2,5-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The InChIKey is IPEIMNMDXCTULH-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H22Cl2F2N2O2/c24-15-1-4-19(25)13(7-15)11-29(16-2-3-16)22(30)18-10-28-6-5-23(18)17-9-21(27)20(26)8-14(17)12-31-23/h1,4,7-9,16,18,28H,2-3,5-6,10-12H2/t18-,23+/m1/s1.
What are the key properties of (3R,3'S)-N-cyclopropyl-N-[(2,5-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
(3R,3'S)-N-cyclopropyl-N-[(2,5-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-[(2,5-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57394340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).