N-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C17H23F3N4O5 — CID 155832990

IUPACN-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCC2C1OCCN2CCO)c1cnccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c20-7-5-19-6-8-22-14-11(1-2-13(14)19)9-18-15(21)12-10-16-3-4-17-12;3-2(4,5)1(6)7/h3-4,10-11,13-14,20H,1-2,5-9H2,(H,18,21);(H,6,7)
InChIKeyHRLWLYJECNTFAL-UHFFFAOYSA-N
MW420.39 g/mol
LogP0.31
Rot. Bonds5

About N-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155832990) has the molecular formula C17H23F3N4O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155832990
Molecular FormulaC17H23F3N4O5
Molecular Weight420.39 g/mol
Exact Mass420.16
IUPAC NameN-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCC2C1OCCN2CCO)c1cnccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c20-7-5-19-6-8-22-14-11(1-2-13(14)19)9-18-15(21)12-10-16-3-4-17-12;3-2(4,5)1(6)7/h3-4,10-11,13-14,20H,1-2,5-9H2,(H,18,21);(H,6,7)
InChIKeyHRLWLYJECNTFAL-UHFFFAOYSA-N
XLogP0.31
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 127021320
[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022035
N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023101
N-[(4aS,8R,8aS)-6-(2-methoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127024036
N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827567
N-[(4aS,8R,8aS)-6-(cyclopropylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827983
[3-(Dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828671
N-[(4aS,8R,8aS)-6-propyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155828905
N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155829329
N-[(3S,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155831251
N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155831554
N-[(3S,3aS,7aS)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155832661

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155832990) is N-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CCC2C1OCCN2CCO)c1cnccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HRLWLYJECNTFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.C2HF3O2/c20-7-5-19-6-8-22-14-11(1-2-13(14)19)9-18-15(21)12-10-16-3-4-17-12;3-2(4,5)1(6)7/h3-4,10-11,13-14,20H,1-2,5-9H2,(H,18,21);(H,6,7).
What are the key properties of N-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 420.39 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).