N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane

C21H29F4N3O2 — CID 158391788

IUPACN-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane
SMILESCC(C)C.NC(=O)CN1CCC2(CC1)C[C@H]2NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H19F4N3O2.C4H10/c18-12-6-10(5-11(7-12)17(19,20)21)15(26)23-13-8-16(13)1-3-24(4-2-16)9-14(22)25;1-4(2)3/h5-7,13H,1-4,8-9H2,(H2,22,25)(H,23,26);4H,1-3H3/t13-;/m1./s1
InChIKeyGXAYIJKKMONXAF-BTQNPOSSSA-N
MW431.47 g/mol
LogP3.58
Rot. Bonds4

About N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane

N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane (PubChem CID 158391788) has the molecular formula C21H29F4N3O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane.

Molecular Properties

Compound NameN-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane
PubChem CID158391788
Molecular FormulaC21H29F4N3O2
Molecular Weight431.47 g/mol
Exact Mass431.22
IUPAC NameN-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane
SMILESCC(C)C.NC(=O)CN1CCC2(CC1)C[C@H]2NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H19F4N3O2.C4H10/c18-12-6-10(5-11(7-12)17(19,20)21)15(26)23-13-8-16(13)1-3-24(4-2-16)9-14(22)25;1-4(2)3/h5-7,13H,1-4,8-9H2,(H2,22,25)(H,23,26);4H,1-3H3/t13-;/m1./s1
InChIKeyGXAYIJKKMONXAF-BTQNPOSSSA-N
XLogP3.58
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 140937031
N-[6-[2-(methylamino)-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]-3-(trifluoromethyl)benzamide
CID 163537901
N-[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]-3-(trifluoromethyl)benzamide
CID 129116077
2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide
CID 140937015
N-[6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]benzamide
CID 129116068
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134422953
3-fluoro-N-[(2R)-4-methylpentan-2-yl]-5-(trifluoromethyl)benzamide;methane
CID 162064632
(2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 129116156
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 44540145
3-fluoro-N-[(2R)-4-methylsulfonylbutan-2-yl]-5-(trifluoromethyl)benzamide
CID 59897074
3-fluoro-N-(2-methylpiperidin-4-yl)-5-(trifluoromethyl)benzamide
CID 120598564
undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 91737201

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane?
The IUPAC name of N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane (CID 158391788) is N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane.
What is the SMILES notation for N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane?
The canonical SMILES for N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane is CC(C)C.NC(=O)CN1CCC2(CC1)C[C@H]2NC(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane?
The InChIKey is GXAYIJKKMONXAF-BTQNPOSSSA-N. The full InChI is InChI=1S/C17H19F4N3O2.C4H10/c18-12-6-10(5-11(7-12)17(19,20)21)15(26)23-13-8-16(13)1-3-24(4-2-16)9-14(22)25;1-4(2)3/h5-7,13H,1-4,8-9H2,(H2,22,25)(H,23,26);4H,1-3H3/t13-;/m1./s1.
What are the key properties of N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane?
N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane has a molecular weight of 431.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane is sourced from PubChem (CID 158391788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).