[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate

C24H25FN2O4 — CID 21175153

IUPAC[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccccc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H25FN2O4/c25-18-7-9-19(10-8-18)26-24(30)20-3-1-2-4-21(20)27-22(28)14-31-23(29)13-17-12-15-5-6-16(17)11-15/h1-4,7-10,15-17H,5-6,11-14H2,(H,26,30)(H,27,28)/t15-,16-,17-/m1/s1
InChIKeyNSQNESBQZDUJPZ-BRWVUGGUSA-N
MW424.47 g/mol
LogP4.39
Rot. Bonds7

About [2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate

[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 21175153) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is [2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID21175153
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccccc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H25FN2O4/c25-18-7-9-19(10-8-18)26-24(30)20-3-1-2-4-21(20)27-22(28)14-31-23(29)13-17-12-15-5-6-16(17)11-15/h1-4,7-10,15-17H,5-6,11-14H2,(H,26,30)(H,27,28)/t15-,16-,17-/m1/s1
InChIKeyNSQNESBQZDUJPZ-BRWVUGGUSA-N
XLogP4.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-benzoylanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556497
(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831
[2-(2-bromoanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556753
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11903345
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916727
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11901437
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23765081
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932895
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11901440
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932942
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 23307090

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate (CID 21175153) is [2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccccc1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is NSQNESBQZDUJPZ-BRWVUGGUSA-N. The full InChI is InChI=1S/C24H25FN2O4/c25-18-7-9-19(10-8-18)26-24(30)20-3-1-2-4-21(20)27-22(28)14-31-23(29)13-17-12-15-5-6-16(17)11-15/h1-4,7-10,15-17H,5-6,11-14H2,(H,26,30)(H,27,28)/t15-,16-,17-/m1/s1.
What are the key properties of [2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 424.47 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 21175153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).