1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine

C21H22F4N4O — CID 23646515

IUPAC1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine
SMILESCOc1ccc2nc(N3CCCC(N)C3)n(Cc3ccccc3C(F)(F)F)c2c1F
InChIInChI=1S/C21H22F4N4O/c1-30-17-9-8-16-19(18(17)22)29(20(27-16)28-10-4-6-14(26)12-28)11-13-5-2-3-7-15(13)21(23,24)25/h2-3,5,7-9,14H,4,6,10-12,26H2,1H3
InChIKeyCZSRBTBSPLWAAW-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.18
Rot. Bonds4

About 1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine

1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine (PubChem CID 23646515) has the molecular formula C21H22F4N4O and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine
PubChem CID23646515
Molecular FormulaC21H22F4N4O
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine
SMILESCOc1ccc2nc(N3CCCC(N)C3)n(Cc3ccccc3C(F)(F)F)c2c1F
InChIInChI=1S/C21H22F4N4O/c1-30-17-9-8-16-19(18(17)22)29(20(27-16)28-10-4-6-14(26)12-28)11-13-5-2-3-7-15(13)21(23,24)25/h2-3,5,7-9,14H,4,6,10-12,26H2,1H3
InChIKeyCZSRBTBSPLWAAW-UHFFFAOYSA-N
XLogP4.18
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine?
The IUPAC name of 1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine (CID 23646515) is 1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine.
What is the SMILES notation for 1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine?
The canonical SMILES for 1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine is COc1ccc2nc(N3CCCC(N)C3)n(Cc3ccccc3C(F)(F)F)c2c1F.
What is the InChIKey of 1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine?
The InChIKey is CZSRBTBSPLWAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O/c1-30-17-9-8-16-19(18(17)22)29(20(27-16)28-10-4-6-14(26)12-28)11-13-5-2-3-7-15(13)21(23,24)25/h2-3,5,7-9,14H,4,6,10-12,26H2,1H3.
What are the key properties of 1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine?
1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine has a molecular weight of 422.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-6-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-3-amine is sourced from PubChem (CID 23646515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).