(2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide

C21H27F4N3O2 — CID 129116156

IUPAC(2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCC(C)(C)NC(=O)CN1CCC2(CC1)C[C@@H]2C(=O)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H27F4N3O2/c1-19(2,3)27-17(29)12-28-6-4-20(5-7-28)11-16(20)18(30)26-15-9-13(21(23,24)25)8-14(22)10-15/h8-10,16H,4-7,11-12H2,1-3H3,(H,26,30)(H,27,29)/t16-/m1/s1
InChIKeyXQVDEQSALVSPNU-MRXNPFEDSA-N
MW429.46 g/mol
LogP3.80
Rot. Bonds4

About (2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 129116156) has the molecular formula C21H27F4N3O2 and a molecular weight of 429.46 g/mol. Its IUPAC name is (2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID129116156
Molecular FormulaC21H27F4N3O2
Molecular Weight429.46 g/mol
Exact Mass429.20
IUPAC Name(2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCC(C)(C)NC(=O)CN1CCC2(CC1)C[C@@H]2C(=O)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H27F4N3O2/c1-19(2,3)27-17(29)12-28-6-4-20(5-7-28)11-16(20)18(30)26-15-9-13(21(23,24)25)8-14(22)10-15/h8-10,16H,4-7,11-12H2,1-3H3,(H,26,30)(H,27,29)/t16-/m1/s1
InChIKeyXQVDEQSALVSPNU-MRXNPFEDSA-N
XLogP3.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane
CID 145310257
6-[2-(tert-butylamino)-2-oxoethyl]-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 145310242
6-[2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-5-methylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 163999803
N-tert-butyl-2-(2-methyl-6-azaspiro[2.5]octan-6-yl)acetamide
CID 146383586
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 44540145
2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 155853980
2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid
CID 131663328
2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide
CID 169216534
2-[2-[2-(tert-butylamino)-2-oxoethyl]-2-azaspiro[3.3]heptan-6-yl]-N-[3-(difluoromethyl)-5-fluorophenyl]acetamide
CID 169216848
N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane
CID 158391788
1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907297
tert-butyl N-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]carbamate
CID 142403499

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 129116156) is (2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide is CC(C)(C)NC(=O)CN1CCC2(CC1)C[C@@H]2C(=O)Nc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is XQVDEQSALVSPNU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27F4N3O2/c1-19(2,3)27-17(29)12-28-6-4-20(5-7-28)11-16(20)18(30)26-15-9-13(21(23,24)25)8-14(22)10-15/h8-10,16H,4-7,11-12H2,1-3H3,(H,26,30)(H,27,29)/t16-/m1/s1.
What are the key properties of (2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 429.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 129116156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).