1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C24H24ClFN2O4S — CID 154606261

IUPAC1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2C(C(N)=O)CC3CC32[C@@H](c2ccc(Cl)c(F)c2)C2CC2)c1
InChIInChI=1S/C24H24ClFN2O4S/c1-33(31,32)17-4-2-3-15(9-17)23(30)28-20(22(27)29)11-16-12-24(16,28)21(13-5-6-13)14-7-8-18(25)19(26)10-14/h2-4,7-10,13,16,20-21H,5-6,11-12H2,1H3,(H2,27,29)/t16?,20?,21-,24?/m1/s1
InChIKeyINSDKKRGGRUXMH-DNVLTHJVSA-N
MW490.98 g/mol
LogP3.53
Rot. Bonds6

About 1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 154606261) has the molecular formula C24H24ClFN2O4S and a molecular weight of 490.98 g/mol. Its IUPAC name is 1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID154606261
Molecular FormulaC24H24ClFN2O4S
Molecular Weight490.98 g/mol
Exact Mass490.11
IUPAC Name1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2C(C(N)=O)CC3CC32[C@@H](c2ccc(Cl)c(F)c2)C2CC2)c1
InChIInChI=1S/C24H24ClFN2O4S/c1-33(31,32)17-4-2-3-15(9-17)23(30)28-20(22(27)29)11-16-12-24(16,28)21(13-5-6-13)14-7-8-18(25)19(26)10-14/h2-4,7-10,13,16,20-21H,5-6,11-12H2,1H3,(H2,27,29)/t16?,20?,21-,24?/m1/s1
InChIKeyINSDKKRGGRUXMH-DNVLTHJVSA-N
XLogP3.53
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.98
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 154606455
1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 154606361
1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 154606349
1-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 154606320
(2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide
CID 138471530
(2S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide
CID 138467038
(1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138466797
(2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 154606256
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
(2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 174132848
4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide
CID 175925267
(2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 155004927

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of 1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 154606261) is 1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for 1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for 1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CS(=O)(=O)c1cccc(C(=O)N2C(C(N)=O)CC3CC32[C@@H](c2ccc(Cl)c(F)c2)C2CC2)c1.
What is the InChIKey of 1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is INSDKKRGGRUXMH-DNVLTHJVSA-N. The full InChI is InChI=1S/C24H24ClFN2O4S/c1-33(31,32)17-4-2-3-15(9-17)23(30)28-20(22(27)29)11-16-12-24(16,28)21(13-5-6-13)14-7-8-18(25)19(26)10-14/h2-4,7-10,13,16,20-21H,5-6,11-12H2,1H3,(H2,27,29)/t16?,20?,21-,24?/m1/s1.
What are the key properties of 1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 490.98 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 154606261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).