N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide

C23H24ClF3N2O3S — CID 159757478

IUPACN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide
SMILESC[C@H]1CC2(NC(=O)c3cc(C(F)F)cs3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C23H24ClF3N2O3S/c1-13-10-22(29-21(31)18-8-14(12-33-18)20(26)27)4-6-23(13,7-5-22)28-19(30)11-32-15-2-3-16(24)17(25)9-15/h2-3,8-9,12-13,20H,4-7,10-11H2,1H3,(H,28,30)(H,29,31)/t13-,22?,23?/m0/s1
InChIKeyCWKKTVYUOSFLIJ-FKWSPDBVSA-N
MW500.97 g/mol
LogP5.49
Rot. Bonds7

About N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 159757478) has the molecular formula C23H24ClF3N2O3S and a molecular weight of 500.97 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide
PubChem CID159757478
Molecular FormulaC23H24ClF3N2O3S
Molecular Weight500.97 g/mol
Exact Mass500.11
IUPAC NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide
SMILESC[C@H]1CC2(NC(=O)c3cc(C(F)F)cs3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C23H24ClF3N2O3S/c1-13-10-22(29-21(31)18-8-14(12-33-18)20(26)27)4-6-23(13,7-5-22)28-19(30)11-32-15-2-3-16(24)17(25)9-15/h2-3,8-9,12-13,20H,4-7,10-11H2,1H3,(H,28,30)(H,29,31)/t13-,22?,23?/m0/s1
InChIKeyCWKKTVYUOSFLIJ-FKWSPDBVSA-N
XLogP5.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.97
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-3-carboxamide
CID 159120994
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide
CID 159152853
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide
CID 161199812
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide
CID 159588896
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 161170512
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
CID 155123595
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
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-[(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-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(2-hydroxyethylamino)-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585886
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide (CID 159757478) is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide is C[C@H]1CC2(NC(=O)c3cc(C(F)F)cs3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.
What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is CWKKTVYUOSFLIJ-FKWSPDBVSA-N. The full InChI is InChI=1S/C23H24ClF3N2O3S/c1-13-10-22(29-21(31)18-8-14(12-33-18)20(26)27)4-6-23(13,7-5-22)28-19(30)11-32-15-2-3-16(24)17(25)9-15/h2-3,8-9,12-13,20H,4-7,10-11H2,1H3,(H,28,30)(H,29,31)/t13-,22?,23?/m0/s1.
What are the key properties of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide?
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 500.97 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 159757478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).