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

C24H22ClF5N2O2 — CID 57394341

IUPAC(3R,3'S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]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(Cc1cccc(C(F)(F)F)c1Cl)C1CC1
InChIInChI=1S/C24H22ClF5N2O2/c25-21-13(2-1-3-16(21)24(28,29)30)11-32(15-4-5-15)22(33)18-10-31-7-6-23(18)17-9-20(27)19(26)8-14(17)12-34-23/h1-3,8-9,15,18,31H,4-7,10-12H2/t18-,23+/m1/s1
InChIKeyPRVWMJVSFWNIFV-JPYJTQIMSA-N
MW500.90 g/mol
LogP5.16
Rot. Bonds4

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

(3R,3'S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57394341) has the molecular formula C24H22ClF5N2O2 and a molecular weight of 500.90 g/mol. Its IUPAC name is (3R,3'S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
PubChem CID57394341
Molecular FormulaC24H22ClF5N2O2
Molecular Weight500.90 g/mol
Exact Mass500.13
IUPAC Name(3R,3'S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]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(Cc1cccc(C(F)(F)F)c1Cl)C1CC1
InChIInChI=1S/C24H22ClF5N2O2/c25-21-13(2-1-3-16(21)24(28,29)30)11-32(15-4-5-15)22(33)18-10-31-7-6-23(18)17-9-20(27)19(26)8-14(17)12-34-23/h1-3,8-9,15,18,31H,4-7,10-12H2/t18-,23+/m1/s1
InChIKeyPRVWMJVSFWNIFV-JPYJTQIMSA-N
XLogP5.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.90
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
(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
(3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57396100

Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The IUPAC name of (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) is (3R,3'S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]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-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]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(Cc1cccc(C(F)(F)F)c1Cl)C1CC1.
What is the InChIKey of (3R,3'S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The InChIKey is PRVWMJVSFWNIFV-JPYJTQIMSA-N. The full InChI is InChI=1S/C24H22ClF5N2O2/c25-21-13(2-1-3-16(21)24(28,29)30)11-32(15-4-5-15)22(33)18-10-31-7-6-23(18)17-9-20(27)19(26)8-14(17)12-34-23/h1-3,8-9,15,18,31H,4-7,10-12H2/t18-,23+/m1/s1.
What are the key properties of (3R,3'S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
(3R,3'S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 500.90 g/mol, XLogP of 5.16, 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-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57394341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).