6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole

C29H31F3N6O — CID 166556703

IUPAC6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole
SMILESC[C@H](c1cc(C(F)(F)F)c2nc(-c3cccc(C4(Cc5nncn5C)COC4)c3)[nH]c2c1)N1CCC2(CC2)C1
InChIInChI=1S/C29H31F3N6O/c1-18(38-9-8-27(14-38)6-7-27)20-11-22(29(30,31)32)25-23(12-20)34-26(35-25)19-4-3-5-21(10-19)28(15-39-16-28)13-24-36-33-17-37(24)2/h3-5,10-12,17-18H,6-9,13-16H2,1-2H3,(H,34,35)/t18-/m1/s1
InChIKeyOBBJGRNCNXTLRX-GOSISDBHSA-N
MW536.60 g/mol
LogP5.43
Rot. Bonds6

About 6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole

6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole (PubChem CID 166556703) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is 6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole
PubChem CID166556703
Molecular FormulaC29H31F3N6O
Molecular Weight536.60 g/mol
Exact Mass536.25
IUPAC Name6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole
SMILESC[C@H](c1cc(C(F)(F)F)c2nc(-c3cccc(C4(Cc5nncn5C)COC4)c3)[nH]c2c1)N1CCC2(CC2)C1
InChIInChI=1S/C29H31F3N6O/c1-18(38-9-8-27(14-38)6-7-27)20-11-22(29(30,31)32)25-23(12-20)34-26(35-25)19-4-3-5-21(10-19)28(15-39-16-28)13-24-36-33-17-37(24)2/h3-5,10-12,17-18H,6-9,13-16H2,1-2H3,(H,34,35)/t18-/m1/s1
InChIKeyOBBJGRNCNXTLRX-GOSISDBHSA-N
XLogP5.43
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole (CID 166556703) is 6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole is C[C@H](c1cc(C(F)(F)F)c2nc(-c3cccc(C4(Cc5nncn5C)COC4)c3)[nH]c2c1)N1CCC2(CC2)C1.
What is the InChIKey of 6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is OBBJGRNCNXTLRX-GOSISDBHSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-18(38-9-8-27(14-38)6-7-27)20-11-22(29(30,31)32)25-23(12-20)34-26(35-25)19-4-3-5-21(10-19)28(15-39-16-28)13-24-36-33-17-37(24)2/h3-5,10-12,17-18H,6-9,13-16H2,1-2H3,(H,34,35)/t18-/m1/s1.
What are the key properties of 6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole?
6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 536.60 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 166556703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).