4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C27H26ClF3N4O3 — CID 67372947

About 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 67372947) has the molecular formula C27H26ClF3N4O3 and a molecular weight of 546.98 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• PubChem CID: 67372947
• Molecular Formula: C27H26ClF3N4O3
• Molecular Weight: 546.98 g/mol
• Exact Mass: 546.16
• IUPAC Name: 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• SMILES: O=C(Nc1ccc(N2CCCCC2)c(C(F)(F)F)c1)c1cccc2c1OCC(CO)N2c1ncccc1Cl
• InChI: InChI=1S/C27H26ClF3N4O3/c28-21-7-5-11-32-25(21)35-18(15-36)16-38-24-19(6-4-8-23(24)35)26(37)33-17-9-10-22(20(14-17)27(29,30)31)34-12-2-1-3-13-34/h4-11,14,18,36H,1-3,12-13,15-16H2,(H,33,37)
• InChIKey: YHFBQXQDFSJIIF-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.98
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The IUPAC name of 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 67372947) is 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The canonical SMILES for 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(Nc1ccc(N2CCCCC2)c(C(F)(F)F)c1)c1cccc2c1OCC(CO)N2c1ncccc1Cl.

What is the InChIKey of 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The InChIKey is YHFBQXQDFSJIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3/c28-21-7-5-11-32-25(21)35-18(15-36)16-38-24-19(6-4-8-23(24)35)26(37)33-17-9-10-22(20(14-17)27(29,30)31)34-12-2-1-3-13-34/h4-11,14,18,36H,1-3,12-13,15-16H2,(H,33,37).

What are the key properties of 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 546.98 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 67372947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).