[3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate

C20H17ClF6N4O3 — CID 118193190

About [3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate

[3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate (PubChem CID 118193190) has the molecular formula C20H17ClF6N4O3 and a molecular weight of 510.82 g/mol. Its IUPAC name is [3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate.

Molecular Properties

• Compound Name: [3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate
• PubChem CID: 118193190
• Molecular Formula: C20H17ClF6N4O3
• Molecular Weight: 510.82 g/mol
• Exact Mass: 510.09
• IUPAC Name: [3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate
• SMILES: C[C@@]1(c2cc(NC(=O)Oc3ncc(C(F)F)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
• InChI: InChI=1S/C20H17ClF6N4O3/c1-18(8-33-19(2,16(28)31-18)20(25,26)27)11-6-10(3-4-13(11)22)30-17(32)34-15-12(21)5-9(7-29-15)14(23)24/h3-7,14H,8H2,1-2H3,(H2,28,31)(H,30,32)/t18-,19+/m0/s1
• InChIKey: LNPMZASSUBHKQT-RBUKOAKNSA-N
• XLogP: 5.35
• TPSA: 98.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.82
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate?

The IUPAC name of [3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate (CID 118193190) is [3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate.

What is the SMILES notation for [3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate?

The canonical SMILES for [3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate is C[C@@]1(c2cc(NC(=O)Oc3ncc(C(F)F)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1.

What is the InChIKey of [3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate?

The InChIKey is LNPMZASSUBHKQT-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H17ClF6N4O3/c1-18(8-33-19(2,16(28)31-18)20(25,26)27)11-6-10(3-4-13(11)22)30-17(32)34-15-12(21)5-9(7-29-15)14(23)24/h3-7,14H,8H2,1-2H3,(H2,28,31)(H,30,32)/t18-,19+/m0/s1.

What are the key properties of [3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate?

[3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate has a molecular weight of 510.82 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate is sourced from PubChem (CID 118193190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).