4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide

C22H28F3N3O2 — CID 66628799

IUPAC4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(Nc1ccc(C(F)(F)F)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C22H28F3N3O2/c1-20(2,28-16-5-3-15(4-6-16)22(23,24)25)19(30)27-17-13-7-12-8-14(17)11-21(9-12,10-13)18(26)29/h3-6,12-14,17,28H,7-11H2,1-2H3,(H2,26,29)(H,27,30)
InChIKeyGNVQWHHRPYZNNV-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.69
Rot. Bonds5

About 4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide

4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide (PubChem CID 66628799) has the molecular formula C22H28F3N3O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide
PubChem CID66628799
Molecular FormulaC22H28F3N3O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Name4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(Nc1ccc(C(F)(F)F)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C22H28F3N3O2/c1-20(2,28-16-5-3-15(4-6-16)22(23,24)25)19(30)27-17-13-7-12-8-14(17)11-21(9-12,10-13)18(26)29/h3-6,12-14,17,28H,7-11H2,1-2H3,(H2,26,29)(H,27,30)
InChIKeyGNVQWHHRPYZNNV-UHFFFAOYSA-N
XLogP3.69
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide
CID 59684647
(3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide
CID 11590358
4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 122187902
N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide
CID 59684645
4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 11581516
(3R,5S)-4-[[2-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propanoyl]amino]adamantane-1-carboxamide
CID 11531574
(3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide
CID 11654625
4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 118035384
methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate
CID 141283189
4-[[2-[(3-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 71511231
4-[[2-methyl-2-[(4-propylphenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
CID 71248863
4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 21099695

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide (CID 66628799) is 4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide is CC(C)(Nc1ccc(C(F)(F)F)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide?
The InChIKey is GNVQWHHRPYZNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O2/c1-20(2,28-16-5-3-15(4-6-16)22(23,24)25)19(30)27-17-13-7-12-8-14(17)11-21(9-12,10-13)18(26)29/h3-6,12-14,17,28H,7-11H2,1-2H3,(H2,26,29)(H,27,30).
What are the key properties of 4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide?
4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 66628799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).