N-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine

C24H18F3N5O — CID 90466960

IUPACN-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine
SMILESCc1cc2[nH]c(Cc3ccc(C(F)(F)F)cc3)nc2cc1Nc1ncc(-c2ccncc2)o1
InChIInChI=1S/C24H18F3N5O/c1-14-10-19-20(31-22(30-19)11-15-2-4-17(5-3-15)24(25,26)27)12-18(14)32-23-29-13-21(33-23)16-6-8-28-9-7-16/h2-10,12-13H,11H2,1H3,(H,29,32)(H,30,31)
InChIKeyKXPDNLIFBUWGRQ-UHFFFAOYSA-N
MW449.44 g/mol
LogP6.27
Rot. Bonds5

About N-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine

N-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine (PubChem CID 90466960) has the molecular formula C24H18F3N5O and a molecular weight of 449.44 g/mol. Its IUPAC name is N-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine
PubChem CID90466960
Molecular FormulaC24H18F3N5O
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC NameN-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine
SMILESCc1cc2[nH]c(Cc3ccc(C(F)(F)F)cc3)nc2cc1Nc1ncc(-c2ccncc2)o1
InChIInChI=1S/C24H18F3N5O/c1-14-10-19-20(31-22(30-19)11-15-2-4-17(5-3-15)24(25,26)27)12-18(14)32-23-29-13-21(33-23)16-6-8-28-9-7-16/h2-10,12-13H,11H2,1H3,(H,29,32)(H,30,31)
InChIKeyKXPDNLIFBUWGRQ-UHFFFAOYSA-N
XLogP6.27
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine?
The IUPAC name of N-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine (CID 90466960) is N-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine.
What is the SMILES notation for N-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine?
The canonical SMILES for N-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine is Cc1cc2[nH]c(Cc3ccc(C(F)(F)F)cc3)nc2cc1Nc1ncc(-c2ccncc2)o1.
What is the InChIKey of N-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine?
The InChIKey is KXPDNLIFBUWGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O/c1-14-10-19-20(31-22(30-19)11-15-2-4-17(5-3-15)24(25,26)27)12-18(14)32-23-29-13-21(33-23)16-6-8-28-9-7-16/h2-10,12-13H,11H2,1H3,(H,29,32)(H,30,31).
What are the key properties of N-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine?
N-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine has a molecular weight of 449.44 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-5-yl]-5-pyridin-4-yl-1,3-oxazol-2-amine is sourced from PubChem (CID 90466960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).