1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

C25H20F3N5O2 — CID 56602861

IUPAC1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
SMILESO=C1Nc2ccccc2C2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)O1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)16-6-7-19-20(13-16)31-22(30-19)15-5-8-21(29-14-15)33-11-9-24(10-12-33)17-3-1-2-4-18(17)32-23(34)35-24/h1-8,13-14H,9-12H2,(H,30,31)(H,32,34)
InChIKeyVEKMZYCDZVKXIP-UHFFFAOYSA-N
MW479.46 g/mol
LogP5.70
Rot. Bonds2

About 1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (PubChem CID 56602861) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
PubChem CID56602861
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
SMILESO=C1Nc2ccccc2C2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)O1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)16-6-7-19-20(13-16)31-22(30-19)15-5-8-21(29-14-15)33-11-9-24(10-12-33)17-3-1-2-4-18(17)32-23(34)35-24/h1-8,13-14H,9-12H2,(H,30,31)(H,32,34)
InChIKeyVEKMZYCDZVKXIP-UHFFFAOYSA-N
XLogP5.70
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 137635550
4-phenyl-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 137655891
benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118396214
US10513523, Example 124
CID 122656004
US10894784, Example 139.01
CID 129245308
US10894784, Example 131.01
CID 129245361
US10894784, Example 137.01
CID 129245491
US10894784, Example 79.01
CID 129245624
US10894784, Example 02.03
CID 129245832
US10894784, Example 174.01
CID 129261784
US10894784, Example 182.02
CID 129261842
US10894784, Example 146.01
CID 129261913

Frequently Asked Questions

What is the IUPAC name of 1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The IUPAC name of 1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (CID 56602861) is 1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The canonical SMILES for 1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is O=C1Nc2ccccc2C2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)O1.
What is the InChIKey of 1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The InChIKey is VEKMZYCDZVKXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c26-25(27,28)16-6-7-19-20(13-16)31-22(30-19)15-5-8-21(29-14-15)33-11-9-24(10-12-33)17-3-1-2-4-18(17)32-23(34)35-24/h1-8,13-14H,9-12H2,(H,30,31)(H,32,34).
What are the key properties of 1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one has a molecular weight of 479.46 g/mol, XLogP of 5.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 56602861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).