(3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol

C15H18F2N4O — CID 100614284

IUPAC(3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCCc1n[nH]c(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)n1
InChIInChI=1S/C15H18F2N4O/c1-2-14-18-15(20-19-14)8-21-7-10(22)6-13(21)9-3-4-11(16)12(17)5-9/h3-5,10,13,22H,2,6-8H2,1H3,(H,18,19,20)/t10-,13-/m1/s1
InChIKeyMSDIHAMGSVJHFN-ZWNOBZJWSA-N
MW308.33 g/mol
LogP1.95
Rot. Bonds4

About (3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol

(3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 100614284) has the molecular formula C15H18F2N4O and a molecular weight of 308.33 g/mol. Its IUPAC name is (3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol
PubChem CID100614284
Molecular FormulaC15H18F2N4O
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCCc1n[nH]c(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)n1
InChIInChI=1S/C15H18F2N4O/c1-2-14-18-15(20-19-14)8-21-7-10(22)6-13(21)9-3-4-11(16)12(17)5-9/h3-5,10,13,22H,2,6-8H2,1H3,(H,18,19,20)/t10-,13-/m1/s1
InChIKeyMSDIHAMGSVJHFN-ZWNOBZJWSA-N
XLogP1.95
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350539
(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 129345950
(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 129350551
(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 129350534
(3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 129350923
3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole
CID 124756604
4-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 129350585
5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 154751271
(3R,5S)-5-(3,4-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 129447342
(3S,5S)-1-[(1-cyclopentylpyrazol-3-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
CID 129350541
(3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
CID 129447262
(3R,5R)-5-(3,4-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 100751335

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol (CID 100614284) is (3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol is CCc1n[nH]c(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)n1.
What is the InChIKey of (3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is MSDIHAMGSVJHFN-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H18F2N4O/c1-2-14-18-15(20-19-14)8-21-7-10(22)6-13(21)9-3-4-11(16)12(17)5-9/h3-5,10,13,22H,2,6-8H2,1H3,(H,18,19,20)/t10-,13-/m1/s1.
What are the key properties of (3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol?
(3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 308.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 100614284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).