N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide

C29H28ClF2N3O3 — CID 159588896

IUPACN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide
SMILESCC1CC2(NC(=O)c3cccc(-c4cccc(F)c4)n3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C29H28ClF2N3O3/c1-18-16-28(35-27(37)25-7-3-6-24(33-25)19-4-2-5-20(31)14-19)10-12-29(18,13-11-28)34-26(36)17-38-21-8-9-22(30)23(32)15-21/h2-9,14-15,18H,10-13,16-17H2,1H3,(H,34,36)(H,35,37)
InChIKeyFCFQEKQAYHNFBX-UHFFFAOYSA-N
MW540.01 g/mol
LogP5.70
Rot. Bonds7

About N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide (PubChem CID 159588896) has the molecular formula C29H28ClF2N3O3 and a molecular weight of 540.01 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide
PubChem CID159588896
Molecular FormulaC29H28ClF2N3O3
Molecular Weight540.01 g/mol
Exact Mass539.18
IUPAC NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide
SMILESCC1CC2(NC(=O)c3cccc(-c4cccc(F)c4)n3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C29H28ClF2N3O3/c1-18-16-28(35-27(37)25-7-3-6-24(33-25)19-4-2-5-20(31)14-19)10-12-29(18,13-11-28)34-26(36)17-38-21-8-9-22(30)23(32)15-21/h2-9,14-15,18H,10-13,16-17H2,1H3,(H,34,36)(H,35,37)
InChIKeyFCFQEKQAYHNFBX-UHFFFAOYSA-N
XLogP5.70
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.01
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-2-carboxamide
CID 155123683
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-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
CID 155123595
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
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
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
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[(6-methoxy-2-pyridinyl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585690
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide
CID 154698773
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide?
The IUPAC name of 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) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide is CC1CC2(NC(=O)c3cccc(-c4cccc(F)c4)n3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide?
The InChIKey is FCFQEKQAYHNFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O3/c1-18-16-28(35-27(37)25-7-3-6-24(33-25)19-4-2-5-20(31)14-19)10-12-29(18,13-11-28)34-26(36)17-38-21-8-9-22(30)23(32)15-21/h2-9,14-15,18H,10-13,16-17H2,1H3,(H,34,36)(H,35,37).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide?
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide has a molecular weight of 540.01 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 159588896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).