N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C24H31F2N3O3 — CID 17474598

IUPACN-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C24H31F2N3O3/c1-13(2)21(22(31)27-12-20(30)28-17-3-4-18(25)19(26)8-17)29-23(32)24-9-14-5-15(10-24)7-16(6-14)11-24/h3-4,8,13-16,21H,5-7,9-12H2,1-2H3,(H,27,31)(H,28,30)(H,29,32)
InChIKeyKQRKVMQPRXOPEO-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.38
Rot. Bonds7

About N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 17474598) has the molecular formula C24H31F2N3O3 and a molecular weight of 447.53 g/mol. Its IUPAC name is N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID17474598
Molecular FormulaC24H31F2N3O3
Molecular Weight447.53 g/mol
Exact Mass447.23
IUPAC NameN-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C24H31F2N3O3/c1-13(2)21(22(31)27-12-20(30)28-17-3-4-18(25)19(26)8-17)29-23(32)24-9-14-5-15(10-24)7-16(6-14)11-24/h3-4,8,13-16,21H,5-7,9-12H2,1-2H3,(H,27,31)(H,28,30)(H,29,32)
InChIKeyKQRKVMQPRXOPEO-UHFFFAOYSA-N
XLogP3.38
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(trifluoromethyl)phenyl]adamantane-1-carboxamide
CID 331255
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CID 445370
N-(Trifluoroacetyl)-L-Phenylalanyl-N-[4-(Trifluoromethyl)phenyl]-L-Alaninamide
CID 5497044
(2S)-N-{2-[(4-fluorophenyl)amino]ethyl}-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 23648348
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 2468313
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]cyclohexanecarboxamide
CID 2519375
2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 16546598
N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)prop-2-ynamide
CID 3216711
N-Phenyltricyclo[3.3.1.13,7]decane-1-acetamide
CID 4352323
N-Adamantan-2-yl-2-{1-[(4-fluoro-phenylcarbamoyl)-methyl]-cyclopentyl}-acetamide
CID 24947416
2-(N-(2-anilinoacetyl)-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 56645146
N-Methyl-N-phenylglycyl-N-cyclohexyl-N2-(3-fluorophenyl)-2-(2-methylphenyl)glycinamide
CID 56645355

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 17474598) is N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is KQRKVMQPRXOPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O3/c1-13(2)21(22(31)27-12-20(30)28-17-3-4-18(25)19(26)8-17)29-23(32)24-9-14-5-15(10-24)7-16(6-14)11-24/h3-4,8,13-16,21H,5-7,9-12H2,1-2H3,(H,27,31)(H,28,30)(H,29,32).
What are the key properties of N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 447.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 17474598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).