4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile

C35H35FN4O3 — CID 68812940

IUPAC4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile
SMILESCCOc1cc(CN(c2ccc(C#N)cc2)c2nc3c(C)cccc3n2COCc2ccccc2)c(F)c(OC(C)C)c1
InChIInChI=1S/C35H35FN4O3/c1-5-42-30-18-28(33(36)32(19-30)43-24(2)3)21-39(29-16-14-26(20-37)15-17-29)35-38-34-25(4)10-9-13-31(34)40(35)23-41-22-27-11-7-6-8-12-27/h6-19,24H,5,21-23H2,1-4H3
InChIKeyLLVXACPBXWNEQI-UHFFFAOYSA-N
MW578.69 g/mol
LogP8.05
Rot. Bonds12

About 4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile

4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile (PubChem CID 68812940) has the molecular formula C35H35FN4O3 and a molecular weight of 578.69 g/mol. Its IUPAC name is 4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile
PubChem CID68812940
Molecular FormulaC35H35FN4O3
Molecular Weight578.69 g/mol
Exact Mass578.27
IUPAC Name4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile
SMILESCCOc1cc(CN(c2ccc(C#N)cc2)c2nc3c(C)cccc3n2COCc2ccccc2)c(F)c(OC(C)C)c1
InChIInChI=1S/C35H35FN4O3/c1-5-42-30-18-28(33(36)32(19-30)43-24(2)3)21-39(29-16-14-26(20-37)15-17-29)35-38-34-25(4)10-9-13-31(34)40(35)23-41-22-27-11-7-6-8-12-27/h6-19,24H,5,21-23H2,1-4H3
InChIKeyLLVXACPBXWNEQI-UHFFFAOYSA-N
XLogP8.05
TPSA72.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide
CID 86607935
4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile
CID 69141287
4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile
CID 68815212
4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile
CID 68815614
4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide
CID 68813436
4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide
CID 68816816
4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87585817
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506
4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile
CID 150089976
6-[(2-chloro-4-methylbenzimidazol-1-yl)methyl]pyridine-3-carbonitrile
CID 155154571
4-ethoxy-2-propan-2-yloxybenzonitrile
CID 22721205
propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate
CID 70003110

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile?
The IUPAC name of 4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile (CID 68812940) is 4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile is CCOc1cc(CN(c2ccc(C#N)cc2)c2nc3c(C)cccc3n2COCc2ccccc2)c(F)c(OC(C)C)c1.
What is the InChIKey of 4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile?
The InChIKey is LLVXACPBXWNEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O3/c1-5-42-30-18-28(33(36)32(19-30)43-24(2)3)21-39(29-16-14-26(20-37)15-17-29)35-38-34-25(4)10-9-13-31(34)40(35)23-41-22-27-11-7-6-8-12-27/h6-19,24H,5,21-23H2,1-4H3.
What are the key properties of 4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile?
4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile has a molecular weight of 578.69 g/mol, XLogP of 8.05, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile is sourced from PubChem (CID 68812940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).