N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide

C23H30F2N2O2 — CID 31160209

IUPACN-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
SMILESC[C@H](c1ccc(F)c(F)c1)N(C)C(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30F2N2O2/c1-14(18-3-4-19(24)20(25)10-18)27(2)21(28)5-6-26-22(29)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,14-17H,5-9,11-13H2,1-2H3,(H,26,29)/t14-,15?,16?,17?,23?/m1/s1
InChIKeyCPEFOIMNKGRHDF-KWJFTMPMSA-N
MW404.50 g/mol
LogP4.21
Rot. Bonds6

About N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 31160209) has the molecular formula C23H30F2N2O2 and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID31160209
Molecular FormulaC23H30F2N2O2
Molecular Weight404.50 g/mol
Exact Mass404.23
IUPAC NameN-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
SMILESC[C@H](c1ccc(F)c(F)c1)N(C)C(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30F2N2O2/c1-14(18-3-4-19(24)20(25)10-18)27(2)21(28)5-6-26-22(29)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,14-17H,5-9,11-13H2,1-2H3,(H,26,29)/t14-,15?,16?,17?,23?/m1/s1
InChIKeyCPEFOIMNKGRHDF-KWJFTMPMSA-N
XLogP4.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide
CID 42959545
N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 31160526
N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide
CID 31159071
N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 9469050
N-[1-(3,4-difluorophenyl)ethyl]-N-methylhexanamide
CID 86918334
4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide
CID 31350252
4-chloro-N-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide
CID 31350253
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide
CID 86993538
2-[cyclopropyl(ethyl)amino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
CID 78897751
3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanamide
CID 55832375
N-[3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 8620904
N-[3-[(2-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 55860381

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide (CID 31160209) is N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide is C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is CPEFOIMNKGRHDF-KWJFTMPMSA-N. The full InChI is InChI=1S/C23H30F2N2O2/c1-14(18-3-4-19(24)20(25)10-18)27(2)21(28)5-6-26-22(29)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,14-17H,5-9,11-13H2,1-2H3,(H,26,29)/t14-,15?,16?,17?,23?/m1/s1.
What are the key properties of N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 31160209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).