N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide

C27H23F8N3O2 — CID 174631432

IUPACN-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide
SMILESCc1ccccc1Nc1cccc(C(=O)N(CC(N)=O)c2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)c1F
InChIInChI=1S/C27H23F8N3O2/c1-14-7-4-5-9-19(14)37-20-10-6-8-18(22(20)28)24(40)38(13-21(36)39)23-15(2)11-17(12-16(23)3)25(29,26(30,31)32)27(33,34)35/h4-12,37H,13H2,1-3H3,(H2,36,39)
InChIKeyHOYKRKRNLPREJG-UHFFFAOYSA-N
MW573.48 g/mol
LogP6.92
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide

N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide (PubChem CID 174631432) has the molecular formula C27H23F8N3O2 and a molecular weight of 573.48 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide
PubChem CID174631432
Molecular FormulaC27H23F8N3O2
Molecular Weight573.48 g/mol
Exact Mass573.17
IUPAC NameN-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide
SMILESCc1ccccc1Nc1cccc(C(=O)N(CC(N)=O)c2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)c1F
InChIInChI=1S/C27H23F8N3O2/c1-14-7-4-5-9-19(14)37-20-10-6-8-18(22(20)28)24(40)38(13-21(36)39)23-15(2)11-17(12-16(23)3)25(29,26(30,31)32)27(33,34)35/h4-12,37H,13H2,1-3H3,(H2,36,39)
InChIKeyHOYKRKRNLPREJG-UHFFFAOYSA-N
XLogP6.92
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.48
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid
CID 156509559
3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide
CID 172552530
N-(2-amino-2-oxoethyl)-2-fluoro-N,3-dimethylbenzamide
CID 80718993
3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide
CID 130328107
N-[2-(dimethylamino)ethyl]-2-(2-methylanilino)benzamide
CID 163646514
3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 146384108
2-amino-3-(2-methylanilino)benzamide
CID 113332516
N,N-dimethyl-2-(2-methylanilino)benzamide
CID 11402568
3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 162620992
3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide
CID 87359863
methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate
CID 58297491
N-(2-amino-2-oxoethyl)-N-ethyl-2,3-difluorobenzamide
CID 103101747

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide (CID 174631432) is N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide is Cc1ccccc1Nc1cccc(C(=O)N(CC(N)=O)c2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)c1F.
What is the InChIKey of N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide?
The InChIKey is HOYKRKRNLPREJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F8N3O2/c1-14-7-4-5-9-19(14)37-20-10-6-8-18(22(20)28)24(40)38(13-21(36)39)23-15(2)11-17(12-16(23)3)25(29,26(30,31)32)27(33,34)35/h4-12,37H,13H2,1-3H3,(H2,36,39).
What are the key properties of N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide?
N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide has a molecular weight of 573.48 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide is sourced from PubChem (CID 174631432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).