[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol

C26H21F3N4O2S — CID 142799743

IUPAC[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol
SMILESCc1noc(C)c1-c1cc(C(O)(c2ccncc2)c2ccc(C(F)(F)F)s2)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C26H21F3N4O2S/c1-13-22(14(2)35-33-13)16-11-18(23-19(12-16)31-24(32-23)15-3-4-15)25(34,17-7-9-30-10-8-17)20-5-6-21(36-20)26(27,28)29/h5-12,15,34H,3-4H2,1-2H3,(H,31,32)
InChIKeyHAMBIYSKNYLURJ-UHFFFAOYSA-N
MW510.54 g/mol
LogP6.47
Rot. Bonds5

About [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol

[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol (PubChem CID 142799743) has the molecular formula C26H21F3N4O2S and a molecular weight of 510.54 g/mol. Its IUPAC name is [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol.

Molecular Properties

Compound Name[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol
PubChem CID142799743
Molecular FormulaC26H21F3N4O2S
Molecular Weight510.54 g/mol
Exact Mass510.13
IUPAC Name[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol
SMILESCc1noc(C)c1-c1cc(C(O)(c2ccncc2)c2ccc(C(F)(F)F)s2)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C26H21F3N4O2S/c1-13-22(14(2)35-33-13)16-11-18(23-19(12-16)31-24(32-23)15-3-4-15)25(34,17-7-9-30-10-8-17)20-5-6-21(36-20)26(27,28)29/h5-12,15,34H,3-4H2,1-2H3,(H,31,32)
InChIKeyHAMBIYSKNYLURJ-UHFFFAOYSA-N
XLogP6.47
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.54
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Alobresib
CID 86281210
4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
CID 86301666
1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525142
1-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525144
1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525146
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525158
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525166
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525172
(2-cyclopropyl-6-(3,5-dimethylisoxazol-4-yl)-1H-benzo[d]imidazol-4-yl)(phenyl)(pyridin-3-yl)methanol
CID 86281212
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-2-ylmethanol
CID 86281214
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-pyrimidin-2-ylmethanol
CID 86281349
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol
CID 86281481

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol?
The IUPAC name of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol (CID 142799743) is [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol.
What is the SMILES notation for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol?
The canonical SMILES for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol is Cc1noc(C)c1-c1cc(C(O)(c2ccncc2)c2ccc(C(F)(F)F)s2)c2nc(C3CC3)[nH]c2c1.
What is the InChIKey of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol?
The InChIKey is HAMBIYSKNYLURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2S/c1-13-22(14(2)35-33-13)16-11-18(23-19(12-16)31-24(32-23)15-3-4-15)25(34,17-7-9-30-10-8-17)20-5-6-21(36-20)26(27,28)29/h5-12,15,34H,3-4H2,1-2H3,(H,31,32).
What are the key properties of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol?
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol has a molecular weight of 510.54 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol is sourced from PubChem (CID 142799743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).