4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide

C22H24FN5O2 — CID 134540621

IUPAC4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide
SMILESCc1nn(C)nc1C1CCCN1Cc1ccc(Oc2ccc(C(N)=O)cc2)c(F)c1
InChIInChI=1S/C22H24FN5O2/c1-14-21(26-27(2)25-14)19-4-3-11-28(19)13-15-5-10-20(18(23)12-15)30-17-8-6-16(7-9-17)22(24)29/h5-10,12,19H,3-4,11,13H2,1-2H3,(H2,24,29)
InChIKeyMDEDOMCCHBIFAW-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.49
Rot. Bonds6

About 4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide

4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide (PubChem CID 134540621) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide.

Molecular Properties

Compound Name4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide
PubChem CID134540621
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide
SMILESCc1nn(C)nc1C1CCCN1Cc1ccc(Oc2ccc(C(N)=O)cc2)c(F)c1
InChIInChI=1S/C22H24FN5O2/c1-14-21(26-27(2)25-14)19-4-3-11-28(19)13-15-5-10-20(18(23)12-15)30-17-8-6-16(7-9-17)22(24)29/h5-10,12,19H,3-4,11,13H2,1-2H3,(H2,24,29)
InChIKeyMDEDOMCCHBIFAW-UHFFFAOYSA-N
XLogP3.49
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide?
The IUPAC name of 4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide (CID 134540621) is 4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide.
What is the SMILES notation for 4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide?
The canonical SMILES for 4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide is Cc1nn(C)nc1C1CCCN1Cc1ccc(Oc2ccc(C(N)=O)cc2)c(F)c1.
What is the InChIKey of 4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide?
The InChIKey is MDEDOMCCHBIFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-14-21(26-27(2)25-14)19-4-3-11-28(19)13-15-5-10-20(18(23)12-15)30-17-8-6-16(7-9-17)22(24)29/h5-10,12,19H,3-4,11,13H2,1-2H3,(H2,24,29).
What are the key properties of 4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide?
4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide has a molecular weight of 409.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide is sourced from PubChem (CID 134540621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).