N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C28H22F6N4O4 — CID 138534050

IUPACN-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(F)(F)C1OC[C@]2(c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3F)N=C(NC(=O)c3ccccc3)OC[C@H]12
InChIInChI=1S/C28H22F6N4O4/c1-26(30,31)22-19-13-41-25(37-23(39)15-5-3-2-4-6-15)38-27(19,14-42-22)18-11-17(8-9-20(18)29)36-24(40)21-10-7-16(12-35-21)28(32,33)34/h2-12,19,22H,13-14H2,1H3,(H,36,40)(H,37,38,39)/t19-,22?,27-/m1/s1
InChIKeyRLPJSXHINYFACE-BXJNBTSESA-N
MW592.50 g/mol
LogP5.17
Rot. Bonds5

About N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 138534050) has the molecular formula C28H22F6N4O4 and a molecular weight of 592.50 g/mol. Its IUPAC name is N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID138534050
Molecular FormulaC28H22F6N4O4
Molecular Weight592.50 g/mol
Exact Mass592.15
IUPAC NameN-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(F)(F)C1OC[C@]2(c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3F)N=C(NC(=O)c3ccccc3)OC[C@H]12
InChIInChI=1S/C28H22F6N4O4/c1-26(30,31)22-19-13-41-25(37-23(39)15-5-3-2-4-6-15)38-27(19,14-42-22)18-11-17(8-9-20(18)29)36-24(40)21-10-7-16(12-35-21)28(32,33)34/h2-12,19,22H,13-14H2,1H3,(H,36,40)(H,37,38,39)/t19-,22?,27-/m1/s1
InChIKeyRLPJSXHINYFACE-BXJNBTSESA-N
XLogP5.17
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.50
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4aS)-2-amino-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 139364835
N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 71468771
N-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 87184898
N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 76555705
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59374722
N-[3-[(4aS,5S,7aS)-2-amino-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide;methanol
CID 161262190
N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 126755150
N-[3-[(3S,4aR,5R,7aR)-2-amino-3-cyano-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 146414759
N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59570580
N-[2-[(4aR,6R,8aR)-2-benzamido-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-chloropyridine-2-carboxamide
CID 126715640
N-[3-[(4aR,5S,8aR)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952280
N-[3-[(4aS,7S,7aR)-3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71468249

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 138534050) is N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is CC(F)(F)C1OC[C@]2(c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3F)N=C(NC(=O)c3ccccc3)OC[C@H]12.
What is the InChIKey of N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is RLPJSXHINYFACE-BXJNBTSESA-N. The full InChI is InChI=1S/C28H22F6N4O4/c1-26(30,31)22-19-13-41-25(37-23(39)15-5-3-2-4-6-15)38-27(19,14-42-22)18-11-17(8-9-20(18)29)36-24(40)21-10-7-16(12-35-21)28(32,33)34/h2-12,19,22H,13-14H2,1H3,(H,36,40)(H,37,38,39)/t19-,22?,27-/m1/s1.
What are the key properties of N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 592.50 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 138534050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).