N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C27H28F3N7O2 — CID 58366404

IUPACN-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(CN2CCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C27H28F3N7O2/c1-16-6-7-18(11-24(16)37-15-23(33-34-37)21-13-31-35(3)17(21)2)26(38)32-22-12-20(27(28,29)30)10-19(25(22)39-4)14-36-8-5-9-36/h6-7,10-13,15H,5,8-9,14H2,1-4H3,(H,32,38)
InChIKeyIPMOSKYHHQZVMA-UHFFFAOYSA-N
MW539.56 g/mol
LogP4.77
Rot. Bonds7

About N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366404) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366404
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC NameN-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(CN2CCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C27H28F3N7O2/c1-16-6-7-18(11-24(16)37-15-23(33-34-37)21-13-31-35(3)17(21)2)26(38)32-22-12-20(27(28,29)30)10-19(25(22)39-4)14-36-8-5-9-36/h6-7,10-13,15H,5,8-9,14H2,1-4H3,(H,32,38)
InChIKeyIPMOSKYHHQZVMA-UHFFFAOYSA-N
XLogP4.77
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366404) is N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is COc1c(CN2CCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.
What is the InChIKey of N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is IPMOSKYHHQZVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-16-6-7-18(11-24(16)37-15-23(33-34-37)21-13-31-35(3)17(21)2)26(38)32-22-12-20(27(28,29)30)10-19(25(22)39-4)14-36-8-5-9-36/h6-7,10-13,15H,5,8-9,14H2,1-4H3,(H,32,38).
What are the key properties of N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 539.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).