3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol

C22H22F2N4O2 — CID 142843052

IUPAC3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol
SMILESCc1nonc1CN(C)CN1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1
InChIInChI=1S/C22H22F2N4O2/c1-14-21(26-30-25-14)12-27(2)13-28-11-16(19-10-17(23)6-7-20(19)24)9-22(28)15-4-3-5-18(29)8-15/h3-10,22,29H,11-13H2,1-2H3
InChIKeyVNVMABWQFVUUFF-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.89
Rot. Bonds6

About 3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol

3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol (PubChem CID 142843052) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol.

Molecular Properties

Compound Name3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol
PubChem CID142843052
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol
SMILESCc1nonc1CN(C)CN1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1
InChIInChI=1S/C22H22F2N4O2/c1-14-21(26-30-25-14)12-27(2)13-28-11-16(19-10-17(23)6-7-20(19)24)9-22(28)15-4-3-5-18(29)8-15/h3-10,22,29H,11-13H2,1-2H3
InChIKeyVNVMABWQFVUUFF-UHFFFAOYSA-N
XLogP3.89
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol with MolForge

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Related Compounds

4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,5-dihydropyrrole-1-carboxamide
CID 58641411
3-(2-{1-[(4-Methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-2-yl}ethyl)phenol
CID 135119978

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol?
The IUPAC name of 3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol (CID 142843052) is 3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol.
What is the SMILES notation for 3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol?
The canonical SMILES for 3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol is Cc1nonc1CN(C)CN1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1.
What is the InChIKey of 3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol?
The InChIKey is VNVMABWQFVUUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-14-21(26-30-25-14)12-27(2)13-28-11-16(19-10-17(23)6-7-20(19)24)9-22(28)15-4-3-5-18(29)8-15/h3-10,22,29H,11-13H2,1-2H3.
What are the key properties of 3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol?
3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol has a molecular weight of 412.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol is sourced from PubChem (CID 142843052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).