2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide

C24H21F5N2O5 — CID 155303037

IUPAC2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
SMILESO=C(COc1ccc(F)c(C(F)F)c1)NC1=C2CC(NC(=O)COc3ccc(F)c(F)c3)(C2)[C@@H](O)C1
InChIInChI=1S/C24H21F5N2O5/c25-16-3-1-13(5-15(16)23(28)29)35-10-21(33)30-19-7-20(32)24(8-12(19)9-24)31-22(34)11-36-14-2-4-17(26)18(27)6-14/h1-6,20,23,32H,7-11H2,(H,30,33)(H,31,34)/t20-/m0/s1
InChIKeyRPGRJPVCUWAKJX-FQEVSTJZSA-N
MW512.43 g/mol
LogP3.28
Rot. Bonds9

About 2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide

2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide (PubChem CID 155303037) has the molecular formula C24H21F5N2O5 and a molecular weight of 512.43 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
PubChem CID155303037
Molecular FormulaC24H21F5N2O5
Molecular Weight512.43 g/mol
Exact Mass512.14
IUPAC Name2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
SMILESO=C(COc1ccc(F)c(C(F)F)c1)NC1=C2CC(NC(=O)COc3ccc(F)c(F)c3)(C2)[C@@H](O)C1
InChIInChI=1S/C24H21F5N2O5/c25-16-3-1-13(5-15(16)23(28)29)35-10-21(33)30-19-7-20(32)24(8-12(19)9-24)31-22(34)11-36-14-2-4-17(26)18(27)6-14/h1-6,20,23,32H,7-11H2,(H,30,33)(H,31,34)/t20-/m0/s1
InChIKeyRPGRJPVCUWAKJX-FQEVSTJZSA-N
XLogP3.28
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide with MolForge

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Related Compounds

2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
CID 155303046
2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide
CID 155303171
N-[(4S)-5-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide
CID 155302842
[4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155285798
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide
CID 155303426
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841
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-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
CID 155302975
N-cyclohexyl-2-(3,4-difluorophenoxy)acetamide
CID 78767908
N-(3-amino-4-fluorophenyl)-2-(3,4-difluorophenoxy)acetamide
CID 43554704

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide?
The IUPAC name of 2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide (CID 155303037) is 2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide?
The canonical SMILES for 2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide is O=C(COc1ccc(F)c(C(F)F)c1)NC1=C2CC(NC(=O)COc3ccc(F)c(F)c3)(C2)[C@@H](O)C1.
What is the InChIKey of 2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide?
The InChIKey is RPGRJPVCUWAKJX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21F5N2O5/c25-16-3-1-13(5-15(16)23(28)29)35-10-21(33)30-19-7-20(32)24(8-12(19)9-24)31-22(34)11-36-14-2-4-17(26)18(27)6-14/h1-6,20,23,32H,7-11H2,(H,30,33)(H,31,34)/t20-/m0/s1.
What are the key properties of 2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide?
2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide has a molecular weight of 512.43 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-4-fluorophenoxy]-N-[(4S)-5-[[2-(3,4-difluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide is sourced from PubChem (CID 155303037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).