(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

C25H25F5N2O2 — CID 57396096

IUPAC(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESCc1c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)cccc1C(F)(F)F
InChIInChI=1S/C25H25F5N2O2/c1-14-15(3-2-4-18(14)25(28,29)30)12-32(17-5-6-17)23(33)20-11-31-8-7-24(20)19-10-22(27)21(26)9-16(19)13-34-24/h2-4,9-10,17,20,31H,5-8,11-13H2,1H3/t20-,24+/m1/s1
InChIKeyWSNYMUSQZWXVNZ-YKSBVNFPSA-N
MW480.48 g/mol
LogP4.82
Rot. Bonds4

About (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57396096) has the molecular formula C25H25F5N2O2 and a molecular weight of 480.48 g/mol. Its IUPAC name is (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
PubChem CID57396096
Molecular FormulaC25H25F5N2O2
Molecular Weight480.48 g/mol
Exact Mass480.18
IUPAC Name(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESCc1c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)cccc1C(F)(F)F
InChIInChI=1S/C25H25F5N2O2/c1-14-15(3-2-4-18(14)25(28,29)30)12-32(17-5-6-17)23(33)20-11-31-8-7-24(20)19-10-22(27)21(26)9-16(19)13-34-24/h2-4,9-10,17,20,31H,5-8,11-13H2,1H3/t20-,24+/m1/s1
InChIKeyWSNYMUSQZWXVNZ-YKSBVNFPSA-N
XLogP4.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide with MolForge

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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-[[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,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-N-methyl-6-phenylpiperidine-3-carboxamide
CID 52943348
(3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-N-ethyl-6-phenylpiperidine-3-carboxamide
CID 52946917
(3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-N-methyl-6-phenylpiperidine-3-carboxamide
CID 52947014

Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The IUPAC name of (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) is (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.
What is the SMILES notation for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is Cc1c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)cccc1C(F)(F)F.
What is the InChIKey of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The InChIKey is WSNYMUSQZWXVNZ-YKSBVNFPSA-N. The full InChI is InChI=1S/C25H25F5N2O2/c1-14-15(3-2-4-18(14)25(28,29)30)12-32(17-5-6-17)23(33)20-11-31-8-7-24(20)19-10-22(27)21(26)9-16(19)13-34-24/h2-4,9-10,17,20,31H,5-8,11-13H2,1H3/t20-,24+/m1/s1.
What are the key properties of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 480.48 g/mol, XLogP of 4.82, 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-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57396096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).