(4aR,6S,7aR)-4-[(4-fluorophenyl)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

C20H26F4N2O4 — CID 155847564

IUPAC(4aR,6S,7aR)-4-[(4-fluorophenyl)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)OCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O2.C2HF3O2/c1-12(2)20-18(22)14-9-16-17(10-14)23-8-7-21(16)11-13-3-5-15(19)6-4-13;3-2(4,5)1(6)7/h3-6,12,14,16-17H,7-11H2,1-2H3,(H,20,22);(H,6,7)/t14-,16+,17+;/m0./s1
InChIKeyCKLDGUQPPXDLMI-DYWKTHLTSA-N
MW434.43 g/mol
LogP2.96
Rot. Bonds4

About (4aR,6S,7aR)-4-[(4-fluorophenyl)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-[(4-fluorophenyl)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 155847564) has the molecular formula C20H26F4N2O4 and a molecular weight of 434.43 g/mol. Its IUPAC name is (4aR,6S,7aR)-4-[(4-fluorophenyl)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-[(4-fluorophenyl)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 CID155847564
Molecular FormulaC20H26F4N2O4
Molecular Weight434.43 g/mol
Exact Mass434.18
IUPAC Name(4aR,6S,7aR)-4-[(4-fluorophenyl)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)OCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O2.C2HF3O2/c1-12(2)20-18(22)14-9-16-17(10-14)23-8-7-21(16)11-13-3-5-15(19)6-4-13;3-2(4,5)1(6)7/h3-6,12,14,16-17H,7-11H2,1-2H3,(H,20,22);(H,6,7)/t14-,16+,17+;/m0./s1
InChIKeyCKLDGUQPPXDLMI-DYWKTHLTSA-N
XLogP2.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR,6S,7aR)-4-[(4-fluorophenyl)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)-N-propan-2-yl-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 171695859
(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155830202
(4aR,6S,7aR)-N-propan-2-yl-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
CID 97379421
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155841804
(2R,3aS,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843414
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 127021458
(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
CID 97379442
(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155860327
1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705210
(3aR,5R,7aR)-N-propan-2-yl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155837318
2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)phenyl]acetohydrazide
CID 105351843
(3aR,6S,7aR)-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155846322

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aR)-4-[(4-fluorophenyl)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-[(4-fluorophenyl)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 155847564) is (4aR,6S,7aR)-4-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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)OCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,6S,7aR)-4-[(4-fluorophenyl)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 CKLDGUQPPXDLMI-DYWKTHLTSA-N. The full InChI is InChI=1S/C18H25FN2O2.C2HF3O2/c1-12(2)20-18(22)14-9-16-17(10-14)23-8-7-21(16)11-13-3-5-15(19)6-4-13;3-2(4,5)1(6)7/h3-6,12,14,16-17H,7-11H2,1-2H3,(H,20,22);(H,6,7)/t14-,16+,17+;/m0./s1.
What are the key properties of (4aR,6S,7aR)-4-[(4-fluorophenyl)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-[(4-fluorophenyl)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 434.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aR)-4-[(4-fluorophenyl)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 155847564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).