(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide

C24H26ClFN2O4 — CID 167012825

IUPAC(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
SMILESCOCc1ccc(CNC(=O)C23CC(C2)[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)C3)cc1
InChIInChI=1S/C24H26ClFN2O4/c1-31-13-16-4-2-15(3-5-16)12-27-23(30)24-9-17(10-24)21(11-24)28-22(29)14-32-18-6-7-19(25)20(26)8-18/h2-8,17,21H,9-14H2,1H3,(H,27,30)(H,28,29)/t17?,21-,24?/m0/s1
InChIKeyWUNOXABNSSMMNY-LBVATQBMSA-N
MW460.93 g/mol
LogP3.61
Rot. Bonds9

About (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide

(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 167012825) has the molecular formula C24H26ClFN2O4 and a molecular weight of 460.93 g/mol. Its IUPAC name is (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
PubChem CID167012825
Molecular FormulaC24H26ClFN2O4
Molecular Weight460.93 g/mol
Exact Mass460.16
IUPAC Name(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
SMILESCOCc1ccc(CNC(=O)C23CC(C2)[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)C3)cc1
InChIInChI=1S/C24H26ClFN2O4/c1-31-13-16-4-2-15(3-5-16)12-27-23(30)24-9-17(10-24)21(11-24)28-22(29)14-32-18-6-7-19(25)20(26)8-18/h2-8,17,21H,9-14H2,1H3,(H,27,30)(H,28,29)/t17?,21-,24?/m0/s1
InChIKeyWUNOXABNSSMMNY-LBVATQBMSA-N
XLogP3.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012476
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012494
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012151
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012459
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide
CID 138627058
2-(3-chloro-4-fluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]acetamide
CID 142585588
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 155092501
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide
CID 137491661
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide
CID 138626718
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide
CID 138626825
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2-methoxy-4-methyl-1,3-thiazolidine-5-carboxamide
CID 138626927

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide (CID 167012825) is (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide is COCc1ccc(CNC(=O)C23CC(C2)[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)C3)cc1.
What is the InChIKey of (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is WUNOXABNSSMMNY-LBVATQBMSA-N. The full InChI is InChI=1S/C24H26ClFN2O4/c1-31-13-16-4-2-15(3-5-16)12-27-23(30)24-9-17(10-24)21(11-24)28-22(29)14-32-18-6-7-19(25)20(26)8-18/h2-8,17,21H,9-14H2,1H3,(H,27,30)(H,28,29)/t17?,21-,24?/m0/s1.
What are the key properties of (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide?
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 460.93 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 167012825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).