(3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol

C17H23FN4O — CID 129447084

IUPAC(3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
SMILESCC(C)(C)n1ncnc1CN1C[C@H](O)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C17H23FN4O/c1-17(2,3)22-16(19-11-20-22)10-21-9-14(23)8-15(21)12-5-4-6-13(18)7-12/h4-7,11,14-15,23H,8-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyASKNXBOPBMSETH-HUUCEWRRSA-N
MW318.40 g/mol
LogP2.48
Rot. Bonds3

About (3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol

(3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol (PubChem CID 129447084) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is (3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
PubChem CID129447084
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name(3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
SMILESCC(C)(C)n1ncnc1CN1C[C@H](O)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C17H23FN4O/c1-17(2,3)22-16(19-11-20-22)10-21-9-14(23)8-15(21)12-5-4-6-13(18)7-12/h4-7,11,14-15,23H,8-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyASKNXBOPBMSETH-HUUCEWRRSA-N
XLogP2.48
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480964
(3S,5S)-5-(3-fluorophenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-ol
CID 129480618
(3S,5S)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480760
(3S,5R)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480762
(3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480505
1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol;hydrochloride
CID 120905747
(3R,5R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480553
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480686
5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 128975908
(3S,5S)-1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 100711532
4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129480577
5-(3-fluorophenyl)-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 128975913

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol (CID 129447084) is (3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol is CC(C)(C)n1ncnc1CN1C[C@H](O)C[C@@H]1c1cccc(F)c1.
What is the InChIKey of (3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
The InChIKey is ASKNXBOPBMSETH-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-17(2,3)22-16(19-11-20-22)10-21-9-14(23)8-15(21)12-5-4-6-13(18)7-12/h4-7,11,14-15,23H,8-10H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
(3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol has a molecular weight of 318.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 129447084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).