4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide

C22H21F2N5O2 — CID 68899084

IUPAC4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide
SMILESCN(CCn1cncn1)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1
InChIInChI=1S/C22H21F2N5O2/c1-27(7-8-28-14-25-13-26-28)22(31)29-12-16(19-11-17(23)5-6-20(19)24)10-21(29)15-3-2-4-18(30)9-15/h2-6,9-11,13-14,21,30H,7-8,12H2,1H3
InChIKeyCRBTVCJRRLIHLG-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.45
Rot. Bonds5

About 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide

4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide (PubChem CID 68899084) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide
PubChem CID68899084
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide
SMILESCN(CCn1cncn1)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1
InChIInChI=1S/C22H21F2N5O2/c1-27(7-8-28-14-25-13-26-28)22(31)29-12-16(19-11-17(23)5-6-20(19)24)10-21(29)15-3-2-4-18(30)9-15/h2-6,9-11,13-14,21,30H,7-8,12H2,1H3
InChIKeyCRBTVCJRRLIHLG-UHFFFAOYSA-N
XLogP3.45
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide (CID 68899084) is 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide is CN(CCn1cncn1)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1.
What is the InChIKey of 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is CRBTVCJRRLIHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-27(7-8-28-14-25-13-26-28)22(31)29-12-16(19-11-17(23)5-6-20(19)24)10-21(29)15-3-2-4-18(30)9-15/h2-6,9-11,13-14,21,30H,7-8,12H2,1H3.
What are the key properties of 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide?
4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 68899084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).