1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate

C32H27ClF3N3O4 — CID 67072044

About 1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate

1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate (PubChem CID 67072044) has the molecular formula C32H27ClF3N3O4 and a molecular weight of 610.03 g/mol. Its IUPAC name is 1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate.

Molecular Properties

• Compound Name: 1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate
• PubChem CID: 67072044
• Molecular Formula: C32H27ClF3N3O4
• Molecular Weight: 610.03 g/mol
• Exact Mass: 609.16
• IUPAC Name: 1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate
• SMILES: CC(OC(=O)[C@H](C)c1ccccc1)c1cnc(N2CCOc3c(C(=O)Nc4ccc(C(F)(F)F)cc4)cccc32)c(Cl)c1
• InChI: InChI=1S/C32H27ClF3N3O4/c1-19(21-7-4-3-5-8-21)31(41)43-20(2)22-17-26(33)29(37-18-22)39-15-16-42-28-25(9-6-10-27(28)39)30(40)38-24-13-11-23(12-14-24)32(34,35)36/h3-14,17-20H,15-16H2,1-2H3,(H,38,40)/t19-,20?/m1/s1
• InChIKey: QYZDHXCVAQVNJY-FIWHBWSRSA-N
• XLogP: 7.94
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.03
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate?

The IUPAC name of 1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate (CID 67072044) is 1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate.

What is the SMILES notation for 1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate?

The canonical SMILES for 1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate is CC(OC(=O)[C@H](C)c1ccccc1)c1cnc(N2CCOc3c(C(=O)Nc4ccc(C(F)(F)F)cc4)cccc32)c(Cl)c1.

What is the InChIKey of 1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate?

The InChIKey is QYZDHXCVAQVNJY-FIWHBWSRSA-N. The full InChI is InChI=1S/C32H27ClF3N3O4/c1-19(21-7-4-3-5-8-21)31(41)43-20(2)22-17-26(33)29(37-18-22)39-15-16-42-28-25(9-6-10-27(28)39)30(40)38-24-13-11-23(12-14-24)32(34,35)36/h3-14,17-20H,15-16H2,1-2H3,(H,38,40)/t19-,20?/m1/s1.

What are the key properties of 1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate?

1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate has a molecular weight of 610.03 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate is sourced from PubChem (CID 67072044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).