N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide

C24H16ClF6N5O3 — CID 90375280

About N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide

N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide (PubChem CID 90375280) has the molecular formula C24H16ClF6N5O3 and a molecular weight of 571.87 g/mol. Its IUPAC name is N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide
• PubChem CID: 90375280
• Molecular Formula: C24H16ClF6N5O3
• Molecular Weight: 571.87 g/mol
• Exact Mass: 571.08
• IUPAC Name: N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide
• SMILES: O=C(NC1=N[C@H](C(F)(F)F)C[C@@](c2nc(NC(=O)c3ccc(Cl)cn3)ccc2F)(C(F)F)O1)c1ccccc1
• InChI: InChI=1S/C24H16ClF6N5O3/c25-13-6-8-15(32-11-13)20(38)35-17-9-7-14(26)18(34-17)23(21(27)28)10-16(24(29,30)31)33-22(39-23)36-19(37)12-4-2-1-3-5-12/h1-9,11,16,21H,10H2,(H,33,36,37)(H,34,35,38)/t16-,23+/m0/s1
• InChIKey: PWMISCODOFNYJD-QMHKHESXSA-N
• XLogP: 5.12
• TPSA: 105.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.87
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide?

The IUPAC name of N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide (CID 90375280) is N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide.

What is the SMILES notation for N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide?

The canonical SMILES for N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide is O=C(NC1=N[C@H](C(F)(F)F)C[C@@](c2nc(NC(=O)c3ccc(Cl)cn3)ccc2F)(C(F)F)O1)c1ccccc1.

What is the InChIKey of N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide?

The InChIKey is PWMISCODOFNYJD-QMHKHESXSA-N. The full InChI is InChI=1S/C24H16ClF6N5O3/c25-13-6-8-15(32-11-13)20(38)35-17-9-7-14(26)18(34-17)23(21(27)28)10-16(24(29,30)31)33-22(39-23)36-19(37)12-4-2-1-3-5-12/h1-9,11,16,21H,10H2,(H,33,36,37)(H,34,35,38)/t16-,23+/m0/s1.

What are the key properties of N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide?

N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide has a molecular weight of 571.87 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(4S,6R)-2-benzamido-6-(difluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 90375280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).