N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide

C26H25F3N6O2 — CID 58366689

IUPACN-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C26H25F3N6O2/c1-16-5-6-18(10-24(16)35-15-23(32-33-35)19-9-22(37-4)13-30-12-19)25(36)31-21-8-17(14-34(2)3)7-20(11-21)26(27,28)29/h5-13,15H,14H2,1-4H3,(H,31,36)
InChIKeyZQRQZODHDSIBNJ-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.98
Rot. Bonds7

About N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide

N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366689) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366689
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC NameN-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C26H25F3N6O2/c1-16-5-6-18(10-24(16)35-15-23(32-33-35)19-9-22(37-4)13-30-12-19)25(36)31-21-8-17(14-34(2)3)7-20(11-21)26(27,28)29/h5-13,15H,14H2,1-4H3,(H,31,36)
InChIKeyZQRQZODHDSIBNJ-UHFFFAOYSA-N
XLogP4.98
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (CID 58366689) is N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is ZQRQZODHDSIBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-16-5-6-18(10-24(16)35-15-23(32-33-35)19-9-22(37-4)13-30-12-19)25(36)31-21-8-17(14-34(2)3)7-20(11-21)26(27,28)29/h5-13,15H,14H2,1-4H3,(H,31,36).
What are the key properties of N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 510.52 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).