[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

C22H18F3N7O2 — CID 118355290

IUPAC[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2noc(-c3cc(C(F)(F)F)ccn3)n2)c1
InChIInChI=1S/C22H18F3N7O2/c1-13-4-5-17(32-27-8-9-28-32)15(11-13)21(33)31-10-2-3-18(31)19-29-20(34-30-19)16-12-14(6-7-26-16)22(23,24)25/h4-9,11-12,18H,2-3,10H2,1H3/t18-/m0/s1
InChIKeyWTHPCLUXVXMKRQ-SFHVURJKSA-N
MW469.43 g/mol
LogP4.02
Rot. Bonds4

About [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 118355290) has the molecular formula C22H18F3N7O2 and a molecular weight of 469.43 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID118355290
Molecular FormulaC22H18F3N7O2
Molecular Weight469.43 g/mol
Exact Mass469.15
IUPAC Name[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2noc(-c3cc(C(F)(F)F)ccn3)n2)c1
InChIInChI=1S/C22H18F3N7O2/c1-13-4-5-17(32-27-8-9-28-32)15(11-13)21(33)31-10-2-3-18(31)19-29-20(34-30-19)16-12-14(6-7-26-16)22(23,24)25/h4-9,11-12,18H,2-3,10H2,1H3/t18-/m0/s1
InChIKeyWTHPCLUXVXMKRQ-SFHVURJKSA-N
XLogP4.02
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone (CID 118355290) is [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2noc(-c3cc(C(F)(F)F)ccn3)n2)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is WTHPCLUXVXMKRQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18F3N7O2/c1-13-4-5-17(32-27-8-9-28-32)15(11-13)21(33)31-10-2-3-18(31)19-29-20(34-30-19)16-12-14(6-7-26-16)22(23,24)25/h4-9,11-12,18H,2-3,10H2,1H3/t18-/m0/s1.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 469.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118355290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).