3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

C29H29F3N6O2 — CID 58366773

IUPAC3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)c(C)c(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C29H29F3N6O2/c1-18-6-7-20(12-27(18)38-17-26(35-36-38)21-11-24(40-3)15-33-14-21)28(39)34-23-10-22(16-37-8-4-5-9-37)19(2)25(13-23)29(30,31)32/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3,(H,34,39)
InChIKeyWORIRPDPFCXGRQ-UHFFFAOYSA-N
MW550.59 g/mol
LogP5.82
Rot. Bonds7

About 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366773) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366773
Molecular FormulaC29H29F3N6O2
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC Name3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)c(C)c(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C29H29F3N6O2/c1-18-6-7-20(12-27(18)38-17-26(35-36-38)21-11-24(40-3)15-33-14-21)28(39)34-23-10-22(16-37-8-4-5-9-37)19(2)25(13-23)29(30,31)32/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3,(H,34,39)
InChIKeyWORIRPDPFCXGRQ-UHFFFAOYSA-N
XLogP5.82
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366773) is 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)c(C)c(C(F)(F)F)c4)ccc3C)nn2)c1.
What is the InChIKey of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WORIRPDPFCXGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-18-6-7-20(12-27(18)38-17-26(35-36-38)21-11-24(40-3)15-33-14-21)28(39)34-23-10-22(16-37-8-4-5-9-37)19(2)25(13-23)29(30,31)32/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3,(H,34,39).
What are the key properties of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 550.59 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).