N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide

C21H22F4N2O3S — CID 171803041

IUPACN-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1C2CC(C2)N[C@H]1Cc1cccc(-c2cccc(OC(F)(F)F)c2)c1F
InChIInChI=1S/C21H22F4N2O3S/c1-31(28,29)27-20-14-8-15(9-14)26-18(20)11-13-5-3-7-17(19(13)22)12-4-2-6-16(10-12)30-21(23,24)25/h2-7,10,14-15,18,20,26-27H,8-9,11H2,1H3/t14?,15?,18-,20-/m0/s1
InChIKeyPSFCIORKOCLQFO-UIZVLNOTSA-N
MW458.48 g/mol
LogP3.60
Rot. Bonds6

About N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide

N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide (PubChem CID 171803041) has the molecular formula C21H22F4N2O3S and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
PubChem CID171803041
Molecular FormulaC21H22F4N2O3S
Molecular Weight458.48 g/mol
Exact Mass458.13
IUPAC NameN-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1C2CC(C2)N[C@H]1Cc1cccc(-c2cccc(OC(F)(F)F)c2)c1F
InChIInChI=1S/C21H22F4N2O3S/c1-31(28,29)27-20-14-8-15(9-14)26-18(20)11-13-5-3-7-17(19(13)22)12-4-2-6-16(10-12)30-21(23,24)25/h2-7,10,14-15,18,20,26-27H,8-9,11H2,1H3/t14?,15?,18-,20-/m0/s1
InChIKeyPSFCIORKOCLQFO-UIZVLNOTSA-N
XLogP3.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
CID 171803105
1,2-difluoro-3-[3-(trifluoromethoxy)phenyl]benzene
CID 22355337
tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802919
N,N-dimethyl-1-[2-[3-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 139942776
2-fluoro-3-[3-(trifluoromethoxy)phenyl]aniline
CID 134624108
N-methyl-2-[2-[3-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 46212144
N-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methyl]ethanamine
CID 62918232
1,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]benzene
CID 57085724
N-[5-(2,2-difluoropropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036636
N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617031
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
8-azabicyclo[3.2.1]octan-3-ylmethyl N-[2-[3-(trifluoromethoxy)phenyl]phenyl]carbamate
CID 90851842

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide (CID 171803041) is N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1C2CC(C2)N[C@H]1Cc1cccc(-c2cccc(OC(F)(F)F)c2)c1F.
What is the InChIKey of N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide?
The InChIKey is PSFCIORKOCLQFO-UIZVLNOTSA-N. The full InChI is InChI=1S/C21H22F4N2O3S/c1-31(28,29)27-20-14-8-15(9-14)26-18(20)11-13-5-3-7-17(19(13)22)12-4-2-6-16(10-12)30-21(23,24)25/h2-7,10,14-15,18,20,26-27H,8-9,11H2,1H3/t14?,15?,18-,20-/m0/s1.
What are the key properties of N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide?
N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide has a molecular weight of 458.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide is sourced from PubChem (CID 171803041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).