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

C29H29F3N6O3 — CID 58366673

IUPAC3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)c(OC)c(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C29H29F3N6O3/c1-18-6-7-19(12-26(18)38-17-25(35-36-38)20-11-23(40-2)15-33-14-20)28(39)34-22-10-21(16-37-8-4-5-9-37)27(41-3)24(13-22)29(30,31)32/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3,(H,34,39)
InChIKeyIYLLRBRAONPPGH-UHFFFAOYSA-N
MW566.58 g/mol
LogP5.52
Rot. Bonds8

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

3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366673) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366673
Molecular FormulaC29H29F3N6O3
Molecular Weight566.58 g/mol
Exact Mass566.23
IUPAC Name3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)c(OC)c(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C29H29F3N6O3/c1-18-6-7-19(12-26(18)38-17-25(35-36-38)20-11-23(40-2)15-33-14-20)28(39)34-22-10-21(16-37-8-4-5-9-37)27(41-3)24(13-22)29(30,31)32/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3,(H,34,39)
InChIKeyIYLLRBRAONPPGH-UHFFFAOYSA-N
XLogP5.52
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366673) is 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)c(OC)c(C(F)(F)F)c4)ccc3C)nn2)c1.
What is the InChIKey of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is IYLLRBRAONPPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O3/c1-18-6-7-19(12-26(18)38-17-25(35-36-38)20-11-23(40-2)15-33-14-20)28(39)34-22-10-21(16-37-8-4-5-9-37)27(41-3)24(13-22)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]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 566.58 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).