N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide

C27H27F3N6O3 — CID 25169764

IUPACN-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CN(C)C)c4OC)ccc3C)nn2)c1
InChIInChI=1S/C27H27F3N6O3/c1-16-6-7-17(10-24(16)36-15-23(33-34-36)18-9-21(38-4)13-31-12-18)26(37)32-22-11-20(27(28,29)30)8-19(14-35(2)3)25(22)39-5/h6-13,15H,14H2,1-5H3,(H,32,37)
InChIKeyHZDHPIMBZYOOCF-UHFFFAOYSA-N
MW540.55 g/mol
LogP4.99
Rot. Bonds8

About N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide

N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25169764) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
PubChem CID25169764
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC NameN-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CN(C)C)c4OC)ccc3C)nn2)c1
InChIInChI=1S/C27H27F3N6O3/c1-16-6-7-17(10-24(16)36-15-23(33-34-36)18-9-21(38-4)13-31-12-18)26(37)32-22-11-20(27(28,29)30)8-19(14-35(2)3)25(22)39-5/h6-13,15H,14H2,1-5H3,(H,32,37)
InChIKeyHZDHPIMBZYOOCF-UHFFFAOYSA-N
XLogP4.99
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (CID 25169764) is N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CN(C)C)c4OC)ccc3C)nn2)c1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is HZDHPIMBZYOOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-16-6-7-17(10-24(16)36-15-23(33-34-36)18-9-21(38-4)13-31-12-18)26(37)32-22-11-20(27(28,29)30)8-19(14-35(2)3)25(22)39-5/h6-13,15H,14H2,1-5H3,(H,32,37).
What are the key properties of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 540.55 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25169764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).