N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C24H32F2N2O3 — CID 42007831

IUPACN-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C24H32F2N2O3/c1-14(2)20(21(29)27-13-15-3-5-19(6-4-15)31-23(25)26)28-22(30)24-10-16-7-17(11-24)9-18(8-16)12-24/h3-6,14,16-18,20,23H,7-13H2,1-2H3,(H,27,29)(H,28,30)/t16?,17?,18?,20-,24?/m1/s1
InChIKeyGKJJOZAZTREVGJ-GXYHREHHSA-N
MW434.53 g/mol
LogP4.26
Rot. Bonds8

About N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 42007831) has the molecular formula C24H32F2N2O3 and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID42007831
Molecular FormulaC24H32F2N2O3
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC NameN-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C24H32F2N2O3/c1-14(2)20(21(29)27-13-15-3-5-19(6-4-15)31-23(25)26)28-22(30)24-10-16-7-17(11-24)9-18(8-16)12-24/h3-6,14,16-18,20,23H,7-13H2,1-2H3,(H,27,29)(H,28,30)/t16?,17?,18?,20-,24?/m1/s1
InChIKeyGKJJOZAZTREVGJ-GXYHREHHSA-N
XLogP4.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24682816
N-[(2R)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 9374837
N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide
CID 18120290
N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 86972933
N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 27335659
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24536337
(2R)-2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbutanamide
CID 79012907
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9269024
N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide
CID 9483084
N-[3-methyl-1-oxo-1-(thiophen-3-ylamino)butan-2-yl]adamantane-1-carboxamide
CID 136526541
(2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 42006334
N-[1-(1-adamantyl)ethyl]-4-(difluoromethoxy)benzamide
CID 5162241

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 42007831) is N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is GKJJOZAZTREVGJ-GXYHREHHSA-N. The full InChI is InChI=1S/C24H32F2N2O3/c1-14(2)20(21(29)27-13-15-3-5-19(6-4-15)31-23(25)26)28-22(30)24-10-16-7-17(11-24)9-18(8-16)12-24/h3-6,14,16-18,20,23H,7-13H2,1-2H3,(H,27,29)(H,28,30)/t16?,17?,18?,20-,24?/m1/s1.
What are the key properties of N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 42007831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).