N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide

C23H28ClFN2O2 — CID 31125148

IUPACN-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C23H28ClFN2O2/c24-19-2-1-3-20(25)18(19)13-27(17-4-5-17)21(28)12-26-22(29)23-9-14-6-15(10-23)8-16(7-14)11-23/h1-3,14-17H,4-13H2,(H,26,29)
InChIKeyFMDKTRUZKKITKQ-UHFFFAOYSA-N
MW418.94 g/mol
LogP4.30
Rot. Bonds6

About N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide

N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 31125148) has the molecular formula C23H28ClFN2O2 and a molecular weight of 418.94 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID31125148
Molecular FormulaC23H28ClFN2O2
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C23H28ClFN2O2/c24-19-2-1-3-20(25)18(19)13-27(17-4-5-17)21(28)12-26-22(29)23-9-14-6-15(10-23)8-16(7-14)11-23/h1-3,14-17H,4-13H2,(H,26,29)
InChIKeyFMDKTRUZKKITKQ-UHFFFAOYSA-N
XLogP4.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide (CID 31125148) is N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide is O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N(Cc1c(F)cccc1Cl)C1CC1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is FMDKTRUZKKITKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O2/c24-19-2-1-3-20(25)18(19)13-27(17-4-5-17)21(28)12-26-22(29)23-9-14-6-15(10-23)8-16(7-14)11-23/h1-3,14-17H,4-13H2,(H,26,29).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide?
N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 418.94 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 31125148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).