carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone

C27H25FN2O5 — CID 67377586

About carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone

carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone (PubChem CID 67377586) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone.

Molecular Properties

• Compound Name: carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone
• PubChem CID: 67377586
• Molecular Formula: C27H25FN2O5
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.17
• IUPAC Name: carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone
• SMILES: Cc1ccc2oc(Nc3ccc(-c4ccc(C(=O)C5CCCC5)cc4)cc3F)nc2c1.O=C(O)O
• InChI: InChI=1S/C26H23FN2O2.CH2O3/c1-16-6-13-24-23(14-16)29-26(31-24)28-22-12-11-20(15-21(22)27)17-7-9-19(10-8-17)25(30)18-4-2-3-5-18;2-1(3)4/h6-15,18H,2-5H2,1H3,(H,28,29);(H2,2,3,4)
• InChIKey: BXOOWBUVLUPEKY-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone?

The IUPAC name of carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone (CID 67377586) is carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone.

What is the SMILES notation for carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone?

The canonical SMILES for carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone is Cc1ccc2oc(Nc3ccc(-c4ccc(C(=O)C5CCCC5)cc4)cc3F)nc2c1.O=C(O)O.

What is the InChIKey of carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone?

The InChIKey is BXOOWBUVLUPEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2.CH2O3/c1-16-6-13-24-23(14-16)29-26(31-24)28-22-12-11-20(15-21(22)27)17-7-9-19(10-8-17)25(30)18-4-2-3-5-18;2-1(3)4/h6-15,18H,2-5H2,1H3,(H,28,29);(H2,2,3,4).

What are the key properties of carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone?

carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone has a molecular weight of 476.50 g/mol, XLogP of 7.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for carbonic acid;cyclopentyl-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]methanone is sourced from PubChem (CID 67377586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).