4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C27H30FN3O3 — CID 175928577

IUPAC4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1c(F)cccc1Cc1nc2cc(-c3c(C)noc3C)ccc2n1C1CCC(OC)CC1
InChIInChI=1S/C27H30FN3O3/c1-16-26(17(2)34-30-16)18-8-13-24-23(14-18)29-25(15-19-6-5-7-22(28)27(19)33-4)31(24)20-9-11-21(32-3)12-10-20/h5-8,13-14,20-21H,9-12,15H2,1-4H3
InChIKeyULIPPTJMSTWQST-UHFFFAOYSA-N
MW463.55 g/mol
LogP6.18
Rot. Bonds6

About 4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 175928577) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID175928577
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1c(F)cccc1Cc1nc2cc(-c3c(C)noc3C)ccc2n1C1CCC(OC)CC1
InChIInChI=1S/C27H30FN3O3/c1-16-26(17(2)34-30-16)18-8-13-24-23(14-18)29-25(15-19-6-5-7-22(28)27(19)33-4)31(24)20-9-11-21(32-3)12-10-20/h5-8,13-14,20-21H,9-12,15H2,1-4H3
InChIKeyULIPPTJMSTWQST-UHFFFAOYSA-N
XLogP6.18
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 175928577) is 4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is COc1c(F)cccc1Cc1nc2cc(-c3c(C)noc3C)ccc2n1C1CCC(OC)CC1.
What is the InChIKey of 4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is ULIPPTJMSTWQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-16-26(17(2)34-30-16)18-8-13-24-23(14-18)29-25(15-19-6-5-7-22(28)27(19)33-4)31(24)20-9-11-21(32-3)12-10-20/h5-8,13-14,20-21H,9-12,15H2,1-4H3.
What are the key properties of 4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 463.55 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 175928577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).