[3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol

C22H25FN4O — CID 126804746

IUPAC[3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol
SMILESCc1cc(CN2CCC(CO)(Cc3ccc(F)cc3)C2)ccc1-n1cncn1
InChIInChI=1S/C22H25FN4O/c1-17-10-19(4-7-21(17)27-16-24-15-25-27)12-26-9-8-22(13-26,14-28)11-18-2-5-20(23)6-3-18/h2-7,10,15-16,28H,8-9,11-14H2,1H3
InChIKeyKYOUEWXQCBFQPA-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.14
Rot. Bonds6

About [3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol

[3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol (PubChem CID 126804746) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol
PubChem CID126804746
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name[3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol
SMILESCc1cc(CN2CCC(CO)(Cc3ccc(F)cc3)C2)ccc1-n1cncn1
InChIInChI=1S/C22H25FN4O/c1-17-10-19(4-7-21(17)27-16-24-15-25-27)12-26-9-8-22(13-26,14-28)11-18-2-5-20(23)6-3-18/h2-7,10,15-16,28H,8-9,11-14H2,1H3
InChIKeyKYOUEWXQCBFQPA-UHFFFAOYSA-N
XLogP3.14
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol (CID 126804746) is [3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol is Cc1cc(CN2CCC(CO)(Cc3ccc(F)cc3)C2)ccc1-n1cncn1.
What is the InChIKey of [3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is KYOUEWXQCBFQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-17-10-19(4-7-21(17)27-16-24-15-25-27)12-26-9-8-22(13-26,14-28)11-18-2-5-20(23)6-3-18/h2-7,10,15-16,28H,8-9,11-14H2,1H3.
What are the key properties of [3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol?
[3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 380.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)methyl]-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 126804746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).