N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide

C22H26F3N5O — CID 146440658

IUPACN-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide
SMILESN[C@@H]1CCC[C@H](NC(=O)C2CN(c3ccc(C(F)(F)F)c4nccnc34)CC23CC3)C1
InChIInChI=1S/C22H26F3N5O/c23-22(24,25)15-4-5-17(19-18(15)27-8-9-28-19)30-11-16(21(12-30)6-7-21)20(31)29-14-3-1-2-13(26)10-14/h4-5,8-9,13-14,16H,1-3,6-7,10-12,26H2,(H,29,31)/t13-,14+,16?/m1/s1
InChIKeyQKHDQEUIHYXGFG-CNYCQXTOSA-N
MW433.48 g/mol
LogP3.25
Rot. Bonds3

About N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide

N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide (PubChem CID 146440658) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide
PubChem CID146440658
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC NameN-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide
SMILESN[C@@H]1CCC[C@H](NC(=O)C2CN(c3ccc(C(F)(F)F)c4nccnc34)CC23CC3)C1
InChIInChI=1S/C22H26F3N5O/c23-22(24,25)15-4-5-17(19-18(15)27-8-9-28-19)30-11-16(21(12-30)6-7-21)20(31)29-14-3-1-2-13(26)10-14/h4-5,8-9,13-14,16H,1-3,6-7,10-12,26H2,(H,29,31)/t13-,14+,16?/m1/s1
InChIKeyQKHDQEUIHYXGFG-CNYCQXTOSA-N
XLogP3.25
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide
CID 146440447
N-[2-(ethylaminomethyl)cyclopentyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide
CID 170260323
(7R)-5-(8-cyanoquinoxalin-5-yl)-N-(1-methylpiperidin-4-yl)-5-azaspiro[2.4]heptane-7-carboxamide
CID 146424788
[(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium
CID 170260463
tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]carbamate
CID 129240611
2-(3-hydroxyazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide
CID 129240993
2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 129241455
2-(1-methylpiperidin-4-yl)acetic acid;2-(1-methylpiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]acetamide;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-amine
CID 161053311
5-(8-cyanoquinoxalin-5-yl)-N-[[(2S)-morpholin-2-yl]methyl]-5-azaspiro[2.4]heptane-7-carboxamide
CID 146440460
1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
CID 153398901
1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol
CID 129265166
2-(1-aminocyclohexyl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776942

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide?
The IUPAC name of N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide (CID 146440658) is N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide is N[C@@H]1CCC[C@H](NC(=O)C2CN(c3ccc(C(F)(F)F)c4nccnc34)CC23CC3)C1.
What is the InChIKey of N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide?
The InChIKey is QKHDQEUIHYXGFG-CNYCQXTOSA-N. The full InChI is InChI=1S/C22H26F3N5O/c23-22(24,25)15-4-5-17(19-18(15)27-8-9-28-19)30-11-16(21(12-30)6-7-21)20(31)29-14-3-1-2-13(26)10-14/h4-5,8-9,13-14,16H,1-3,6-7,10-12,26H2,(H,29,31)/t13-,14+,16?/m1/s1.
What are the key properties of N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide?
N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide has a molecular weight of 433.48 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide is sourced from PubChem (CID 146440658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).