2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide

C24H26Cl2FN3O2 — CID 138626564

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@@H]1C[C@H](NC2CCNc3cc(Cl)ccc32)C2CC1C2
InChIInChI=1S/C24H26Cl2FN3O2/c25-15-1-3-17-20(5-6-28-23(17)9-15)29-21-11-22(14-7-13(21)8-14)30-24(31)12-32-16-2-4-18(26)19(27)10-16/h1-4,9-10,13-14,20-22,28-29H,5-8,11-12H2,(H,30,31)/t13?,14?,20?,21-,22+/m0/s1
InChIKeyWOXLEFMUEHZISQ-GLMCNNQVSA-N
MW478.40 g/mol
LogP4.94
Rot. Bonds6

About 2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide (PubChem CID 138626564) has the molecular formula C24H26Cl2FN3O2 and a molecular weight of 478.40 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
PubChem CID138626564
Molecular FormulaC24H26Cl2FN3O2
Molecular Weight478.40 g/mol
Exact Mass477.14
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@@H]1C[C@H](NC2CCNc3cc(Cl)ccc32)C2CC1C2
InChIInChI=1S/C24H26Cl2FN3O2/c25-15-1-3-17-20(5-6-28-23(17)9-15)29-21-11-22(14-7-13(21)8-14)30-24(31)12-32-16-2-4-18(26)19(27)10-16/h1-4,9-10,13-14,20-22,28-29H,5-8,11-12H2,(H,30,31)/t13?,14?,20?,21-,22+/m0/s1
InChIKeyWOXLEFMUEHZISQ-GLMCNNQVSA-N
XLogP4.94
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide with MolForge

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
CID 138626982
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide
CID 138626817
[(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]-2,4-dimethyl-1,3-diazinane-5-carboxamide
CID 138626718
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
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013014
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
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide
CID 138627078
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013037
(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
N-cyclopropyl-2-(3-fluoro-4-piperidin-4-ylphenoxy)acetamide
CID 154814789
2-(4-chloro-3-fluorophenoxy)-N-ethenylacetamide
CID 155716981

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide (CID 138626564) is 2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)N[C@@H]1C[C@H](NC2CCNc3cc(Cl)ccc32)C2CC1C2.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide?
The InChIKey is WOXLEFMUEHZISQ-GLMCNNQVSA-N. The full InChI is InChI=1S/C24H26Cl2FN3O2/c25-15-1-3-17-20(5-6-28-23(17)9-15)29-21-11-22(14-7-13(21)8-14)30-24(31)12-32-16-2-4-18(26)19(27)10-16/h1-4,9-10,13-14,20-22,28-29H,5-8,11-12H2,(H,30,31)/t13?,14?,20?,21-,22+/m0/s1.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide has a molecular weight of 478.40 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide is sourced from PubChem (CID 138626564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).