N-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide

C26H21F3N6O2 — CID 58367023

IUPACN-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cccc(C(C)(C)C#N)c4)ccc3C(F)(F)F)nn2)c1
InChIInChI=1S/C26H21F3N6O2/c1-25(2,15-30)18-5-4-6-19(11-18)32-24(36)16-7-8-21(26(27,28)29)23(10-16)35-14-22(33-34-35)17-9-20(37-3)13-31-12-17/h4-14H,1-3H3,(H,32,36)
InChIKeyUUJKXNCRZLXJOU-UHFFFAOYSA-N
MW506.49 g/mol
LogP5.41
Rot. Bonds6

About N-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide

N-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 58367023) has the molecular formula C26H21F3N6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is N-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide
PubChem CID58367023
Molecular FormulaC26H21F3N6O2
Molecular Weight506.49 g/mol
Exact Mass506.17
IUPAC NameN-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cccc(C(C)(C)C#N)c4)ccc3C(F)(F)F)nn2)c1
InChIInChI=1S/C26H21F3N6O2/c1-25(2,15-30)18-5-4-6-19(11-18)32-24(36)16-7-8-21(26(27,28)29)23(10-16)35-14-22(33-34-35)17-9-20(37-3)13-31-12-17/h4-14H,1-3H3,(H,32,36)
InChIKeyUUJKXNCRZLXJOU-UHFFFAOYSA-N
XLogP5.41
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide (CID 58367023) is N-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cccc(C(C)(C)C#N)c4)ccc3C(F)(F)F)nn2)c1.
What is the InChIKey of N-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is UUJKXNCRZLXJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O2/c1-25(2,15-30)18-5-4-6-19(11-18)32-24(36)16-7-8-21(26(27,28)29)23(10-16)35-14-22(33-34-35)17-9-20(37-3)13-31-12-17/h4-14H,1-3H3,(H,32,36).
What are the key properties of N-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide?
N-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 506.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 58367023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).