(4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride

C17H24ClF3N4O2 — CID 163333468

IUPAC(4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)[C@H]2CC[C@H]3OCCN[C@@H]3C2)n1.Cl
InChIInChI=1S/C17H23F3N4O2.ClH/c1-10-8-14(17(18,19)20)24-15(23-10)4-5-22-16(25)11-2-3-13-12(9-11)21-6-7-26-13;/h8,11-13,21H,2-7,9H2,1H3,(H,22,25);1H/t11-,12+,13+;/m0./s1
InChIKeyNEWDAYRWXJIAFT-LUHWTZLKSA-N
MW408.85 g/mol
LogP2.04
Rot. Bonds4

About (4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride

(4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride (PubChem CID 163333468) has the molecular formula C17H24ClF3N4O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is (4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
PubChem CID163333468
Molecular FormulaC17H24ClF3N4O2
Molecular Weight408.85 g/mol
Exact Mass408.15
IUPAC Name(4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)[C@H]2CC[C@H]3OCCN[C@@H]3C2)n1.Cl
InChIInChI=1S/C17H23F3N4O2.ClH/c1-10-8-14(17(18,19)20)24-15(23-10)4-5-22-16(25)11-2-3-13-12(9-11)21-6-7-26-13;/h8,11-13,21H,2-7,9H2,1H3,(H,22,25);1H/t11-,12+,13+;/m0./s1
InChIKeyNEWDAYRWXJIAFT-LUHWTZLKSA-N
XLogP2.04
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]oxolane-2-carboxamide
CID 91772807
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-[(3S)-morpholin-3-yl]acetamide
CID 95712319
(1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
CID 95986255
(4aR,6S,8aR)-N-[2-(2H-triazol-4-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163333994
(4aR,6S,8aR)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
CID 155939948
(4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97273214
(1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide
CID 154567785
(4aR,6S,8aR)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
CID 163334405
3-ethyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 91787691
(4aR,6S,8aR)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163334385
N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide
CID 122562699
(4aR,6S,8aR)-N-(5-fluoro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 171317452

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride?
The IUPAC name of (4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride (CID 163333468) is (4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride.
What is the SMILES notation for (4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride?
The canonical SMILES for (4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride is Cc1cc(C(F)(F)F)nc(CCNC(=O)[C@H]2CC[C@H]3OCCN[C@@H]3C2)n1.Cl.
What is the InChIKey of (4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride?
The InChIKey is NEWDAYRWXJIAFT-LUHWTZLKSA-N. The full InChI is InChI=1S/C17H23F3N4O2.ClH/c1-10-8-14(17(18,19)20)24-15(23-10)4-5-22-16(25)11-2-3-13-12(9-11)21-6-7-26-13;/h8,11-13,21H,2-7,9H2,1H3,(H,22,25);1H/t11-,12+,13+;/m0./s1.
What are the key properties of (4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride?
(4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride has a molecular weight of 408.85 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride is sourced from PubChem (CID 163333468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).