N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide

C26H21F3N6O — CID 155671014

IUPACN-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)c2c1
InChIInChI=1S/C26H21F3N6O/c1-15(2)35-14-30-34-24(35)18-8-11-22-21(13-18)23(33-32-22)17-4-3-5-20(12-17)31-25(36)16-6-9-19(10-7-16)26(27,28)29/h3-15H,1-2H3,(H,31,36)(H,32,33)
InChIKeyTUKVDCBPQTYVJN-UHFFFAOYSA-N
MW490.49 g/mol
LogP6.34
Rot. Bonds5

About N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide

N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 155671014) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID155671014
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC NameN-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)c2c1
InChIInChI=1S/C26H21F3N6O/c1-15(2)35-14-30-34-24(35)18-8-11-22-21(13-18)23(33-32-22)17-4-3-5-20(12-17)31-25(36)16-6-9-19(10-7-16)26(27,28)29/h3-15H,1-2H3,(H,31,36)(H,32,33)
InChIKeyTUKVDCBPQTYVJN-UHFFFAOYSA-N
XLogP6.34
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 155671014) is N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide is CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)c2c1.
What is the InChIKey of N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is TUKVDCBPQTYVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c1-15(2)35-14-30-34-24(35)18-8-11-22-21(13-18)23(33-32-22)17-4-3-5-20(12-17)31-25(36)16-6-9-19(10-7-16)26(27,28)29/h3-15H,1-2H3,(H,31,36)(H,32,33).
What are the key properties of N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 490.49 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 155671014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).