(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide

C24H25ClF2N2O4 — CID 155092501

IUPAC(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3ccc(F)cc3)(CC1)[C@@H](O)C2
InChIInChI=1S/C24H25ClF2N2O4/c25-18-6-5-17(11-19(18)27)33-14-21(31)29-23-7-9-24(10-8-23,20(30)12-23)22(32)28-13-15-1-3-16(26)4-2-15/h1-6,11,20,30H,7-10,12-14H2,(H,28,32)(H,29,31)/t20-,23?,24?/m0/s1
InChIKeyARSFGIIJDWTLTK-XOYNAWAESA-N
MW478.92 g/mol
LogP3.49
Rot. Bonds7

About (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide

(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide (PubChem CID 155092501) has the molecular formula C24H25ClF2N2O4 and a molecular weight of 478.92 g/mol. Its IUPAC name is (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
PubChem CID155092501
Molecular FormulaC24H25ClF2N2O4
Molecular Weight478.92 g/mol
Exact Mass478.15
IUPAC Name(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3ccc(F)cc3)(CC1)[C@@H](O)C2
InChIInChI=1S/C24H25ClF2N2O4/c25-18-6-5-17(11-19(18)27)33-14-21(31)29-23-7-9-24(10-8-23,20(30)12-23)22(32)28-13-15-1-3-16(26)4-2-15/h1-6,11,20,30H,7-10,12-14H2,(H,28,32)(H,29,31)/t20-,23?,24?/m0/s1
InChIKeyARSFGIIJDWTLTK-XOYNAWAESA-N
XLogP3.49
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 142586043
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 167012101
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
CID 142585679
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 155092504
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 159637387
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 158023638
(2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 155092518

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide (CID 155092501) is (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3ccc(F)cc3)(CC1)[C@@H](O)C2.
What is the InChIKey of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is ARSFGIIJDWTLTK-XOYNAWAESA-N. The full InChI is InChI=1S/C24H25ClF2N2O4/c25-18-6-5-17(11-19(18)27)33-14-21(31)29-23-7-9-24(10-8-23,20(30)12-23)22(32)28-13-15-1-3-16(26)4-2-15/h1-6,11,20,30H,7-10,12-14H2,(H,28,32)(H,29,31)/t20-,23?,24?/m0/s1.
What are the key properties of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide?
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 478.92 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 155092501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).