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

C25H28F2N2O2 — CID 50905013

IUPAC(3R,3'S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESCc1cccc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1C
InChIInChI=1S/C25H28F2N2O2/c1-15-4-3-5-17(16(15)2)13-29(19-6-7-19)24(30)21-12-28-9-8-25(21)20-11-23(27)22(26)10-18(20)14-31-25/h3-5,10-11,19,21,28H,6-9,12-14H2,1-2H3/t21-,25+/m1/s1
InChIKeyMHVYWHNMBRDTMC-BWKNWUBXSA-N
MW426.51 g/mol
LogP4.11
Rot. Bonds4

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

(3R,3'S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 50905013) has the molecular formula C25H28F2N2O2 and a molecular weight of 426.51 g/mol. Its IUPAC name is (3R,3'S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
PubChem CID50905013
Molecular FormulaC25H28F2N2O2
Molecular Weight426.51 g/mol
Exact Mass426.21
IUPAC Name(3R,3'S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESCc1cccc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1C
InChIInChI=1S/C25H28F2N2O2/c1-15-4-3-5-17(16(15)2)13-29(19-6-7-19)24(30)21-12-28-9-8-25(21)20-11-23(27)22(26)10-18(20)14-31-25/h3-5,10-11,19,21,28H,6-9,12-14H2,1-2H3/t21-,25+/m1/s1
InChIKeyMHVYWHNMBRDTMC-BWKNWUBXSA-N
XLogP4.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57399556
(3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57403067
2-(3,4-difluorophenyl)-N-ethyl-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopiperazin-1-yl)acetamide
CID 45273335
(3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-N-cyclopropyl-6-phenylpiperidine-3-carboxamide
CID 52942011
(3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-N-cyclopropyl-6-phenylpiperidine-3-carboxamide
CID 52942012
(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

Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The IUPAC name of (3R,3'S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 50905013) is (3R,3'S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)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-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is Cc1cccc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1C.
What is the InChIKey of (3R,3'S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The InChIKey is MHVYWHNMBRDTMC-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H28F2N2O2/c1-15-4-3-5-17(16(15)2)13-29(19-6-7-19)24(30)21-12-28-9-8-25(21)20-11-23(27)22(26)10-18(20)14-31-25/h3-5,10-11,19,21,28H,6-9,12-14H2,1-2H3/t21-,25+/m1/s1.
What are the key properties of (3R,3'S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
(3R,3'S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 426.51 g/mol, XLogP of 4.11, 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-dimethylphenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 50905013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).