4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C26H27ClFN3O2 — CID 122649160

IUPAC4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@H](C)Cc1ccc(Cl)c(F)c1)n2C1CCOCC1
InChIInChI=1S/C26H27ClFN3O2/c1-15(12-18-4-6-21(27)22(28)13-18)26-29-23-14-19(25-16(2)30-33-17(25)3)5-7-24(23)31(26)20-8-10-32-11-9-20/h4-7,13-15,20H,8-12H2,1-3H3/t15-/m1/s1
InChIKeyFABLOVUTFJUNGU-OAHLLOKOSA-N
MW467.97 g/mol
LogP6.80
Rot. Bonds5

About 4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 122649160) has the molecular formula C26H27ClFN3O2 and a molecular weight of 467.97 g/mol. Its IUPAC name is 4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID122649160
Molecular FormulaC26H27ClFN3O2
Molecular Weight467.97 g/mol
Exact Mass467.18
IUPAC Name4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@H](C)Cc1ccc(Cl)c(F)c1)n2C1CCOCC1
InChIInChI=1S/C26H27ClFN3O2/c1-15(12-18-4-6-21(27)22(28)13-18)26-29-23-14-19(25-16(2)30-33-17(25)3)5-7-24(23)31(26)20-8-10-32-11-9-20/h4-7,13-15,20H,8-12H2,1-3H3/t15-/m1/s1
InChIKeyFABLOVUTFJUNGU-OAHLLOKOSA-N
XLogP6.80
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

Sgc-cbp30
CID 72201027
(6S)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl)piperidin-2-one
CID 134457551
5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1-[2-(Morpholin-4-Yl)ethyl]-2-(2-Phenylethyl)-1h-Benzimidazole
CID 72201025
PF-Cbp1
CID 119081417
5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-[2-(4-Methoxyphenyl)ethyl]-1-[2-(Morpholin-4-Yl)ethyl]-1h-Benzimidazole
CID 121237855
3-(4-(2-(5-(3,5-Dimethyl-4-isoxazolyl)-1-(2-(4-morpholinyl)ethyl)-1H-benzimidazol-2-yl)ethyl)phenoxy)-N,N-dimethyl-1-propanamine
CID 121237857
4-[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-[2-(4-ethoxyphenyl)ethyl]benzimidazol-1-yl]ethyl]morpholine
CID 137319664
1-(4-Chlorobenzyl)-5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1h-Benzimidazole
CID 72201024
4-[2-[2-[2-(3-Chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine
CID 162654369
(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
CID 172053308
4-[3-[(3-Fluorophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667404
4-[3-[(4-Chlorophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667406

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 122649160) is 4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(c1)nc([C@H](C)Cc1ccc(Cl)c(F)c1)n2C1CCOCC1.
What is the InChIKey of 4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is FABLOVUTFJUNGU-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27ClFN3O2/c1-15(12-18-4-6-21(27)22(28)13-18)26-29-23-14-19(25-16(2)30-33-17(25)3)5-7-24(23)31(26)20-8-10-32-11-9-20/h4-7,13-15,20H,8-12H2,1-3H3/t15-/m1/s1.
What are the key properties of 4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 467.97 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122649160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).