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

C18H27F3N4O4 — CID 127023863

IUPAC(4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-11(2)18-16(21)13-6-14-15(7-13)22-5-4-20(14)10-12-8-17-19(3)9-12;3-2(4,5)1(6)7/h8-9,11,13-15H,4-7,10H2,1-3H3,(H,18,21);(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyHIZWOJIESKDSFC-ONAKXNSWSA-N
MW420.43 g/mol
LogP1.56
Rot. Bonds4

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

(4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023863) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-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)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023863
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Name(4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-11(2)18-16(21)13-6-14-15(7-13)22-5-4-20(14)10-12-8-17-19(3)9-12;3-2(4,5)1(6)7/h8-9,11,13-15H,4-7,10H2,1-3H3,(H,18,21);(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyHIZWOJIESKDSFC-ONAKXNSWSA-N
XLogP1.56
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-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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Related Compounds

(4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
CID 97379424
(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824156
(2R,3aS,7aS)-N-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824850
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155825063
N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155826459
(2R,3aS,7aS)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155828764
2-[(3aR,7S,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155829372
(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
2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155832365
N-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155832928
(1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155832957
(3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155833374

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-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)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 127023863) is (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-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)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-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)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HIZWOJIESKDSFC-ONAKXNSWSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-11(2)18-16(21)13-6-14-15(7-13)22-5-4-20(14)10-12-8-17-19(3)9-12;3-2(4,5)1(6)7/h8-9,11,13-15H,4-7,10H2,1-3H3,(H,18,21);(H,6,7)/t13-,14+,15+;/m0./s1.
What are the key properties of (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid?
(4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-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 420.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-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 127023863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).