N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide

C18H17F3N6O2 — CID 164869410

IUPACN-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide
SMILESCn1cnnc1CC1(c2cccc(NC(=O)c3ncc(C(F)(F)F)[nH]3)c2)COC1
InChIInChI=1S/C18H17F3N6O2/c1-27-10-23-26-14(27)6-17(8-29-9-17)11-3-2-4-12(5-11)24-16(28)15-22-7-13(25-15)18(19,20)21/h2-5,7,10H,6,8-9H2,1H3,(H,22,25)(H,24,28)
InChIKeyQXGCVNABUQNSJD-UHFFFAOYSA-N
MW406.37 g/mol
LogP2.32
Rot. Bonds5

About N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide

N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide (PubChem CID 164869410) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide
PubChem CID164869410
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC NameN-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide
SMILESCn1cnnc1CC1(c2cccc(NC(=O)c3ncc(C(F)(F)F)[nH]3)c2)COC1
InChIInChI=1S/C18H17F3N6O2/c1-27-10-23-26-14(27)6-17(8-29-9-17)11-3-2-4-12(5-11)24-16(28)15-22-7-13(25-15)18(19,20)21/h2-5,7,10H,6,8-9H2,1H3,(H,22,25)(H,24,28)
InChIKeyQXGCVNABUQNSJD-UHFFFAOYSA-N
XLogP2.32
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139349623
N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
CID 139349848
N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide
CID 139349861
6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139350629
2-[[(3S)-3-methylpiperidin-1-yl]methyl]-6-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
CID 172234254
2-[[(3S)-3-methylpiperidin-1-yl]methyl]-6-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
CID 176062887
(R)-1-methyl-N-(3-(1-(4-methyl-4H-1,2,4-triazol-3-yl)propan-2-yl)phenyl)-4-(trifluoromethyl)-1H-imidazole-2-carboxamide
CID 164869400
4-((5-azaspiro[2.4]heptan-5-yl)methyl)-N-(3-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-(trifluoromethyl)picolinamide
CID 164869406
(R)-5-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-(3-(1-(4-methyl-4H-1,2,4-triazol-3-yl)propan-2-yl)phenyl)-4-(trifluoromethyl)-1H-imidazole-2-carboxamide
CID 164869469
N-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-(trifluoromethyl)-1H-imidazole-2-carboxamide
CID 164869471
N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide
CID 139349865
6-[(3-fluoropyrrolidin-1-yl)methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139350630

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide?
The IUPAC name of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide (CID 164869410) is N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide is Cn1cnnc1CC1(c2cccc(NC(=O)c3ncc(C(F)(F)F)[nH]3)c2)COC1.
What is the InChIKey of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide?
The InChIKey is QXGCVNABUQNSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-27-10-23-26-14(27)6-17(8-29-9-17)11-3-2-4-12(5-11)24-16(28)15-22-7-13(25-15)18(19,20)21/h2-5,7,10H,6,8-9H2,1H3,(H,22,25)(H,24,28).
What are the key properties of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide?
N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide has a molecular weight of 406.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide is sourced from PubChem (CID 164869410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).