2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide

C23H24FN5O2 — CID 139360836

IUPAC2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide
SMILESCn1cnnc1CCc1cccc(NC(=O)c2cc(C(=O)N3CCCC3)ccc2F)c1
InChIInChI=1S/C23H24FN5O2/c1-28-15-25-27-21(28)10-7-16-5-4-6-18(13-16)26-22(30)19-14-17(8-9-20(19)24)23(31)29-11-2-3-12-29/h4-6,8-9,13-15H,2-3,7,10-12H2,1H3,(H,26,30)
InChIKeyMWOMYAYVKXKMKP-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.23
Rot. Bonds6

About 2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide

2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 139360836) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide
PubChem CID139360836
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide
SMILESCn1cnnc1CCc1cccc(NC(=O)c2cc(C(=O)N3CCCC3)ccc2F)c1
InChIInChI=1S/C23H24FN5O2/c1-28-15-25-27-21(28)10-7-16-5-4-6-18(13-16)26-22(30)19-14-17(8-9-20(19)24)23(31)29-11-2-3-12-29/h4-6,8-9,13-15H,2-3,7,10-12H2,1H3,(H,26,30)
InChIKeyMWOMYAYVKXKMKP-UHFFFAOYSA-N
XLogP3.23
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide?
The IUPAC name of 2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide (CID 139360836) is 2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for 2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide is Cn1cnnc1CCc1cccc(NC(=O)c2cc(C(=O)N3CCCC3)ccc2F)c1.
What is the InChIKey of 2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide?
The InChIKey is MWOMYAYVKXKMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-28-15-25-27-21(28)10-7-16-5-4-6-18(13-16)26-22(30)19-14-17(8-9-20(19)24)23(31)29-11-2-3-12-29/h4-6,8-9,13-15H,2-3,7,10-12H2,1H3,(H,26,30).
What are the key properties of 2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide?
2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 421.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-5-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 139360836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).