N-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide

C25H23ClF3N7O — CID 58366367

IUPACN-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide
SMILESCc1c(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCC5)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C
InChIInChI=1S/C25H23ClF3N7O/c1-15-20(12-30-34(15)2)22-14-36(33-32-22)23-10-17(4-5-21(23)26)24(37)31-19-9-16(13-35-6-3-7-35)8-18(11-19)25(27,28)29/h4-5,8-12,14H,3,6-7,13H2,1-2H3,(H,31,37)
InChIKeyLKLCOZXOEGRVOK-UHFFFAOYSA-N
MW529.95 g/mol
LogP5.11
Rot. Bonds6

About N-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide

N-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide (PubChem CID 58366367) has the molecular formula C25H23ClF3N7O and a molecular weight of 529.95 g/mol. Its IUPAC name is N-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide
PubChem CID58366367
Molecular FormulaC25H23ClF3N7O
Molecular Weight529.95 g/mol
Exact Mass529.16
IUPAC NameN-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide
SMILESCc1c(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCC5)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C
InChIInChI=1S/C25H23ClF3N7O/c1-15-20(12-30-34(15)2)22-14-36(33-32-22)23-10-17(4-5-21(23)26)24(37)31-19-9-16(13-35-6-3-7-35)8-18(11-19)25(27,28)29/h4-5,8-12,14H,3,6-7,13H2,1-2H3,(H,31,37)
InChIKeyLKLCOZXOEGRVOK-UHFFFAOYSA-N
XLogP5.11
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.95
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide?
The IUPAC name of N-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide (CID 58366367) is N-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide.
What is the SMILES notation for N-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide?
The canonical SMILES for N-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide is Cc1c(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCC5)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C.
What is the InChIKey of N-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide?
The InChIKey is LKLCOZXOEGRVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N7O/c1-15-20(12-30-34(15)2)22-14-36(33-32-22)23-10-17(4-5-21(23)26)24(37)31-19-9-16(13-35-6-3-7-35)8-18(11-19)25(27,28)29/h4-5,8-12,14H,3,6-7,13H2,1-2H3,(H,31,37).
What are the key properties of N-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide?
N-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide has a molecular weight of 529.95 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).