(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid

C19H27F3N4O4 — CID 155830161

IUPAC(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCO[C@@H]3C[C@@H](C(=O)NCC4CC4)C[C@H]32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-20-10-13(9-19-20)11-21-4-5-23-16-7-14(6-15(16)21)17(22)18-8-12-2-3-12;3-2(4,5)1(6)7/h9-10,12,14-16H,2-8,11H2,1H3,(H,18,22);(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyHGFJMXIHZSKUMS-FUQNERGOSA-N
MW432.44 g/mol
LogP1.56
Rot. Bonds5

About (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid

(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155830161) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155830161
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Name(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCO[C@@H]3C[C@@H](C(=O)NCC4CC4)C[C@H]32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-20-10-13(9-19-20)11-21-4-5-23-16-7-14(6-15(16)21)17(22)18-8-12-2-3-12;3-2(4,5)1(6)7/h9-10,12,14-16H,2-8,11H2,1H3,(H,18,22);(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyHGFJMXIHZSKUMS-FUQNERGOSA-N
XLogP1.56
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155830161) is (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCO[C@@H]3C[C@@H](C(=O)NCC4CC4)C[C@H]32)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HGFJMXIHZSKUMS-FUQNERGOSA-N. The full InChI is InChI=1S/C17H26N4O2.C2HF3O2/c1-20-10-13(9-19-20)11-21-4-5-23-16-7-14(6-15(16)21)17(22)18-8-12-2-3-12;3-2(4,5)1(6)7/h9-10,12,14-16H,2-8,11H2,1H3,(H,18,22);(H,6,7)/t14-,15+,16+;/m0./s1.
What are the key properties of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid?
(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).