[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone

C26H25F3N6O2 — CID 166556251

IUPAC[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cnnc1CC1(c2cccc(-c3nc4c(C(F)(F)F)cc(C(=O)N5CCCC5)cc4[nH]3)c2)COC1
InChIInChI=1S/C26H25F3N6O2/c1-34-15-30-33-21(34)12-25(13-37-14-25)18-6-4-5-16(9-18)23-31-20-11-17(24(36)35-7-2-3-8-35)10-19(22(20)32-23)26(27,28)29/h4-6,9-11,15H,2-3,7-8,12-14H2,1H3,(H,31,32)
InChIKeyIHACXVNWFCQFTB-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.12
Rot. Bonds5

About [2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone

[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 166556251) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is [2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID166556251
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC Name[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cnnc1CC1(c2cccc(-c3nc4c(C(F)(F)F)cc(C(=O)N5CCCC5)cc4[nH]3)c2)COC1
InChIInChI=1S/C26H25F3N6O2/c1-34-15-30-33-21(34)12-25(13-37-14-25)18-6-4-5-16(9-18)23-31-20-11-17(24(36)35-7-2-3-8-35)10-19(22(20)32-23)26(27,28)29/h4-6,9-11,15H,2-3,7-8,12-14H2,1H3,(H,31,32)
InChIKeyIHACXVNWFCQFTB-UHFFFAOYSA-N
XLogP4.12
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone (CID 166556251) is [2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone is Cn1cnnc1CC1(c2cccc(-c3nc4c(C(F)(F)F)cc(C(=O)N5CCCC5)cc4[nH]3)c2)COC1.
What is the InChIKey of [2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is IHACXVNWFCQFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-34-15-30-33-21(34)12-25(13-37-14-25)18-6-4-5-16(9-18)23-31-20-11-17(24(36)35-7-2-3-8-35)10-19(22(20)32-23)26(27,28)29/h4-6,9-11,15H,2-3,7-8,12-14H2,1H3,(H,31,32).
What are the key properties of [2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 510.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 166556251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).