N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide

C24H25F3N2O4S — CID 178179927

IUPACN-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1[C@H]2C[C@H]2N(C(=O)C2(O)CCC2)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C24H25F3N2O4S/c1-34(32,33)28-22-18-12-19(18)29(23(30)24(31)6-3-7-24)20(22)10-13-4-2-5-17(21(13)27)14-8-15(25)11-16(26)9-14/h2,4-5,8-9,11,18-20,22,28,31H,3,6-7,10,12H2,1H3/t18-,19+,20+,22+/m0/s1
InChIKeyHFCQXLWGHWPTDZ-GPQLQYNLSA-N
MW494.54 g/mol
LogP2.75
Rot. Bonds6

About N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide

N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide (PubChem CID 178179927) has the molecular formula C24H25F3N2O4S and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide
PubChem CID178179927
Molecular FormulaC24H25F3N2O4S
Molecular Weight494.54 g/mol
Exact Mass494.15
IUPAC NameN-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1[C@H]2C[C@H]2N(C(=O)C2(O)CCC2)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C24H25F3N2O4S/c1-34(32,33)28-22-18-12-19(18)29(23(30)24(31)6-3-7-24)20(22)10-13-4-2-5-17(21(13)27)14-8-15(25)11-16(26)9-14/h2,4-5,8-9,11,18-20,22,28,31H,3,6-7,10,12H2,1H3/t18-,19+,20+,22+/m0/s1
InChIKeyHFCQXLWGHWPTDZ-GPQLQYNLSA-N
XLogP2.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
CID 178179965
N-[(1R,3R,4R,5S)-2-(cyclopropanecarbonyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
CID 178179852
(1R,3R,4R,5S)-2-(cyclobutanecarbonyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(dimethylsulfamoylamino)-2-azabicyclo[3.1.0]hexane
CID 178179935
N-[(1S,3S,4S,6S)-2-(bicyclo[1.1.1]pentane-1-carbonyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide
CID 170553396
(1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178179939
N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-fluoroazetidine-1-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
CID 178179907
N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyazetidine-1-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
CID 178179914
(1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-[(1-fluorocyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178179875
(1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178179867
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-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036401

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide?
The IUPAC name of N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide (CID 178179927) is N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1[C@H]2C[C@H]2N(C(=O)C2(O)CCC2)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide?
The InChIKey is HFCQXLWGHWPTDZ-GPQLQYNLSA-N. The full InChI is InChI=1S/C24H25F3N2O4S/c1-34(32,33)28-22-18-12-19(18)29(23(30)24(31)6-3-7-24)20(22)10-13-4-2-5-17(21(13)27)14-8-15(25)11-16(26)9-14/h2,4-5,8-9,11,18-20,22,28,31H,3,6-7,10,12H2,1H3/t18-,19+,20+,22+/m0/s1.
What are the key properties of N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide?
N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide has a molecular weight of 494.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide is sourced from PubChem (CID 178179927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).