[1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone

C16H24F2N4O2 — CID 166315554

IUPAC[1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC(C(F)(F)CO)C2)nnn1CC1CCCC1
InChIInChI=1S/C16H24F2N4O2/c1-11-14(19-20-22(11)8-12-4-2-3-5-12)15(24)21-7-6-13(9-21)16(17,18)10-23/h12-13,23H,2-10H2,1H3
InChIKeySIFNRDKACYWUDE-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.87
Rot. Bonds5

About [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone

[1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 166315554) has the molecular formula C16H24F2N4O2 and a molecular weight of 342.39 g/mol. Its IUPAC name is [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID166315554
Molecular FormulaC16H24F2N4O2
Molecular Weight342.39 g/mol
Exact Mass342.19
IUPAC Name[1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC(C(F)(F)CO)C2)nnn1CC1CCCC1
InChIInChI=1S/C16H24F2N4O2/c1-11-14(19-20-22(11)8-12-4-2-3-5-12)15(24)21-7-6-13(9-21)16(17,18)10-23/h12-13,23H,2-10H2,1H3
InChIKeySIFNRDKACYWUDE-UHFFFAOYSA-N
XLogP1.87
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 166315554) is [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone is Cc1c(C(=O)N2CCC(C(F)(F)CO)C2)nnn1CC1CCCC1.
What is the InChIKey of [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SIFNRDKACYWUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O2/c1-11-14(19-20-22(11)8-12-4-2-3-5-12)15(24)21-7-6-13(9-21)16(17,18)10-23/h12-13,23H,2-10H2,1H3.
What are the key properties of [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone?
[1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 342.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166315554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).