4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

C25H32FN3O — CID 118318198

IUPAC4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCC(C)Oc1ccc(Nc2nc3c(F)cccc3n2[C@H]2C[C@@H](C)CC(C)(C)C2)cc1
InChIInChI=1S/C25H32FN3O/c1-16(2)30-20-11-9-18(10-12-20)27-24-28-23-21(26)7-6-8-22(23)29(24)19-13-17(3)14-25(4,5)15-19/h6-12,16-17,19H,13-15H2,1-5H3,(H,27,28)/t17-,19+/m1/s1
InChIKeyCCBTXLPUGFSZSC-MJGOQNOKSA-N
MW409.55 g/mol
LogP7.09
Rot. Bonds5

About 4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (PubChem CID 118318198) has the molecular formula C25H32FN3O and a molecular weight of 409.55 g/mol. Its IUPAC name is 4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.

Molecular Properties

Compound Name4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
PubChem CID118318198
Molecular FormulaC25H32FN3O
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Name4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCC(C)Oc1ccc(Nc2nc3c(F)cccc3n2[C@H]2C[C@@H](C)CC(C)(C)C2)cc1
InChIInChI=1S/C25H32FN3O/c1-16(2)30-20-11-9-18(10-12-20)27-24-28-23-21(26)7-6-8-22(23)29(24)19-13-17(3)14-25(4,5)15-19/h6-12,16-17,19H,13-15H2,1-5H3,(H,27,28)/t17-,19+/m1/s1
InChIKeyCCBTXLPUGFSZSC-MJGOQNOKSA-N
XLogP7.09
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The IUPAC name of 4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (CID 118318198) is 4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.
What is the SMILES notation for 4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The canonical SMILES for 4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is CC(C)Oc1ccc(Nc2nc3c(F)cccc3n2[C@H]2C[C@@H](C)CC(C)(C)C2)cc1.
What is the InChIKey of 4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The InChIKey is CCBTXLPUGFSZSC-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H32FN3O/c1-16(2)30-20-11-9-18(10-12-20)27-24-28-23-21(26)7-6-8-22(23)29(24)19-13-17(3)14-25(4,5)15-19/h6-12,16-17,19H,13-15H2,1-5H3,(H,27,28)/t17-,19+/m1/s1.
What are the key properties of 4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine has a molecular weight of 409.55 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-propan-2-yloxyphenyl)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is sourced from PubChem (CID 118318198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).