2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole

C27H22ClF3N6O2 — CID 51041168

IUPAC2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
SMILESFc1cc2nc(-c3ccc(Cl)cc3OCC3CCCCO3)n(Cc3ccc(-c4nn[nH]n4)cc3F)c2cc1F
InChIInChI=1S/C27H22ClF3N6O2/c28-17-6-7-19(25(10-17)39-14-18-3-1-2-8-38-18)27-32-23-11-21(30)22(31)12-24(23)37(27)13-16-5-4-15(9-20(16)29)26-33-35-36-34-26/h4-7,9-12,18H,1-3,8,13-14H2,(H,33,34,35,36)
InChIKeyXAUTZHQFIMQOIC-UHFFFAOYSA-N
MW554.96 g/mol
LogP5.95
Rot. Bonds7

About 2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole

2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole (PubChem CID 51041168) has the molecular formula C27H22ClF3N6O2 and a molecular weight of 554.96 g/mol. Its IUPAC name is 2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
PubChem CID51041168
Molecular FormulaC27H22ClF3N6O2
Molecular Weight554.96 g/mol
Exact Mass554.14
IUPAC Name2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
SMILESFc1cc2nc(-c3ccc(Cl)cc3OCC3CCCCO3)n(Cc3ccc(-c4nn[nH]n4)cc3F)c2cc1F
InChIInChI=1S/C27H22ClF3N6O2/c28-17-6-7-19(25(10-17)39-14-18-3-1-2-8-38-18)27-32-23-11-21(30)22(31)12-24(23)37(27)13-16-5-4-15(9-20(16)29)26-33-35-36-34-26/h4-7,9-12,18H,1-3,8,13-14H2,(H,33,34,35,36)
InChIKeyXAUTZHQFIMQOIC-UHFFFAOYSA-N
XLogP5.95
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.96
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole 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

2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
CID 58209248
2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole
CID 123502214
4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile
CID 67050093
2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole
CID 53241509
2-(4-chlorophenyl)-1-[1-cyclohexyl-2-methyl-2-[4-(2H-tetrazol-5-yl)phenoxy]propyl]-5,6-difluorobenzimidazole
CID 46185716
(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 53326213
2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole
CID 167003225
4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole
CID 67083024
N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline
CID 46183253
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole
CID 167011143
4-chloro-2-(oxan-2-ylmethoxy)aniline
CID 62306028
4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile
CID 67049870

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole?
The IUPAC name of 2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole (CID 51041168) is 2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole.
What is the SMILES notation for 2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole?
The canonical SMILES for 2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole is Fc1cc2nc(-c3ccc(Cl)cc3OCC3CCCCO3)n(Cc3ccc(-c4nn[nH]n4)cc3F)c2cc1F.
What is the InChIKey of 2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole?
The InChIKey is XAUTZHQFIMQOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O2/c28-17-6-7-19(25(10-17)39-14-18-3-1-2-8-38-18)27-32-23-11-21(30)22(31)12-24(23)37(27)13-16-5-4-15(9-20(16)29)26-33-35-36-34-26/h4-7,9-12,18H,1-3,8,13-14H2,(H,33,34,35,36).
What are the key properties of 2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole?
2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole has a molecular weight of 554.96 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole is sourced from PubChem (CID 51041168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).