1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol

C24H21F4N5O — CID 159404689

IUPAC1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol
SMILESOc1ccc2c(c1)nc(-c1ccc(F)cc1C(F)(F)F)n2-c1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C24H21F4N5O/c25-14-6-8-17(18(12-14)24(26,27)28)22-31-19-13-16(34)7-9-20(19)33(22)21-10-11-29-23(32-21)30-15-4-2-1-3-5-15/h6-13,15,34H,1-5H2,(H,29,30,32)
InChIKeyLNUMHUPVNSUYHI-UHFFFAOYSA-N
MW471.46 g/mol
LogP6.09
Rot. Bonds4

About 1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol

1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol (PubChem CID 159404689) has the molecular formula C24H21F4N5O and a molecular weight of 471.46 g/mol. Its IUPAC name is 1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol.

Molecular Properties

Compound Name1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol
PubChem CID159404689
Molecular FormulaC24H21F4N5O
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC Name1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol
SMILESOc1ccc2c(c1)nc(-c1ccc(F)cc1C(F)(F)F)n2-c1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C24H21F4N5O/c25-14-6-8-17(18(12-14)24(26,27)28)22-31-19-13-16(34)7-9-20(19)33(22)21-10-11-29-23(32-21)30-15-4-2-1-3-5-15/h6-13,15,34H,1-5H2,(H,29,30,32)
InChIKeyLNUMHUPVNSUYHI-UHFFFAOYSA-N
XLogP6.09
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-benzofuran-5-yl)-1-[2-(cyclohexylamino)pyrimidin-4-yl]benzimidazol-5-ol
CID 137401094
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 142742978
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158391357
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-piperidin-3-ylpyrimidin-2-amine
CID 146315060
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 142742991
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 146961167
4-[4-bromo-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-N-cyclohexylpyrimidin-2-amine
CID 151366910
4-(6-methyl-2-quinolin-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine
CID 158666275
N-cyclohexyl-4-[1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine
CID 10177126
[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate
CID 177370018
cyclopropyl-[(3R)-3-[[4-(6-hydroxy-2-naphthalen-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 71584212
3-[[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol
CID 23086074

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol?
The IUPAC name of 1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol (CID 159404689) is 1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol.
What is the SMILES notation for 1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol?
The canonical SMILES for 1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol is Oc1ccc2c(c1)nc(-c1ccc(F)cc1C(F)(F)F)n2-c1ccnc(NC2CCCCC2)n1.
What is the InChIKey of 1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol?
The InChIKey is LNUMHUPVNSUYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O/c25-14-6-8-17(18(12-14)24(26,27)28)22-31-19-13-16(34)7-9-20(19)33(22)21-10-11-29-23(32-21)30-15-4-2-1-3-5-15/h6-13,15,34H,1-5H2,(H,29,30,32).
What are the key properties of 1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol?
1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol has a molecular weight of 471.46 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol is sourced from PubChem (CID 159404689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).