N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane

C24H33F6N3O2 — CID 145310257

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane
SMILESCC.CC(C)(C)NC(=O)CN1CCC2(CC1)CC2C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F6N3O2.C2H6/c1-19(2,3)30-17(32)12-31-6-4-20(5-7-31)11-16(20)18(33)29-15-9-13(21(23,24)25)8-14(10-15)22(26,27)28;1-2/h8-10,16H,4-7,11-12H2,1-3H3,(H,29,33)(H,30,32);1-2H3
InChIKeyVPPWVLWMRXAHCC-UHFFFAOYSA-N
MW509.54 g/mol
LogP5.71
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane

N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane (PubChem CID 145310257) has the molecular formula C24H33F6N3O2 and a molecular weight of 509.54 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane
PubChem CID145310257
Molecular FormulaC24H33F6N3O2
Molecular Weight509.54 g/mol
Exact Mass509.25
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane
SMILESCC.CC(C)(C)NC(=O)CN1CCC2(CC1)CC2C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F6N3O2.C2H6/c1-19(2,3)30-17(32)12-31-6-4-20(5-7-31)11-16(20)18(33)29-15-9-13(21(23,24)25)8-14(10-15)22(26,27)28;1-2/h8-10,16H,4-7,11-12H2,1-3H3,(H,29,33)(H,30,32);1-2H3
InChIKeyVPPWVLWMRXAHCC-UHFFFAOYSA-N
XLogP5.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 129116156
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
1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907297
4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 78870930
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 44540145
1-[2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)piperidine-4-carboxamide
CID 170153363
N-[3,5-bis(trifluoromethyl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 24603263
2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 155853980
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801308
N-[6-[2-(tert-butylamino)-2-oxoethyl]-4,4-difluoro-6-azaspiro[2.5]octan-2-yl]-3,5-dichlorobenzamide
CID 129134845

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane (CID 145310257) is N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane is CC.CC(C)(C)NC(=O)CN1CCC2(CC1)CC2C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane?
The InChIKey is VPPWVLWMRXAHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F6N3O2.C2H6/c1-19(2,3)30-17(32)12-31-6-4-20(5-7-31)11-16(20)18(33)29-15-9-13(21(23,24)25)8-14(10-15)22(26,27)28;1-2/h8-10,16H,4-7,11-12H2,1-3H3,(H,29,33)(H,30,32);1-2H3.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane?
N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane has a molecular weight of 509.54 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(tert-butylamino)-2-oxoethyl]-6-azaspiro[2.5]octane-2-carboxamide;ethane is sourced from PubChem (CID 145310257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).