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

C24H26ClFN2O4 — CID 167012476

IUPAC(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
SMILESCCOc1ccc(CNC(=O)C23CC(C2)[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)C3)cc1
InChIInChI=1S/C24H26ClFN2O4/c1-2-31-17-5-3-15(4-6-17)13-27-23(30)24-10-16(11-24)21(12-24)28-22(29)14-32-18-7-8-19(25)20(26)9-18/h3-9,16,21H,2,10-14H2,1H3,(H,27,30)(H,28,29)/t16?,21-,24?/m0/s1
InChIKeyWDPWTVWIVJCGRW-DLQTWLKSSA-N
MW460.93 g/mol
LogP3.86
Rot. Bonds9

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

(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 167012476) 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-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
PubChem CID167012476
Molecular FormulaC24H26ClFN2O4
Molecular Weight460.93 g/mol
Exact Mass460.16
IUPAC Name(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
SMILESCCOc1ccc(CNC(=O)C23CC(C2)[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)C3)cc1
InChIInChI=1S/C24H26ClFN2O4/c1-2-31-17-5-3-15(4-6-17)13-27-23(30)24-10-16(11-24)21(12-24)28-22(29)14-32-18-7-8-19(25)20(26)9-18/h3-9,16,21H,2,10-14H2,1H3,(H,27,30)(H,28,29)/t16?,21-,24?/m0/s1
InChIKeyWDPWTVWIVJCGRW-DLQTWLKSSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-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

(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012825
(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
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
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide
CID 138627058
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
N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 168859691
[(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-[(4-ethoxyphenyl)methyl]-2-(3-fluorophenoxy)acetamide
CID 110780897

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide (CID 167012476) is (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)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-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide is CCOc1ccc(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-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is WDPWTVWIVJCGRW-DLQTWLKSSA-N. The full InChI is InChI=1S/C24H26ClFN2O4/c1-2-31-17-5-3-15(4-6-17)13-27-23(30)24-10-16(11-24)21(12-24)28-22(29)14-32-18-7-8-19(25)20(26)9-18/h3-9,16,21H,2,10-14H2,1H3,(H,27,30)(H,28,29)/t16?,21-,24?/m0/s1.
What are the key properties of (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide?
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 460.93 g/mol, XLogP of 3.86, 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-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 167012476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).