5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide

C23H23F3N4O3 — CID 90315394

IUPAC5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4cccc(C(F)(F)F)n4)C3)cc2)no1
InChIInChI=1S/C23H23F3N4O3/c1-14-12-19(29-33-14)22(31)27-15(2)16-6-8-17(9-7-16)32-18-10-11-30(13-18)21-5-3-4-20(28-21)23(24,25)26/h3-9,12,15,18H,10-11,13H2,1-2H3,(H,27,31)/t15-,18?/m0/s1
InChIKeyGJWMIDMBRGQLEH-BUSXIPJBSA-N
MW460.46 g/mol
LogP4.55
Rot. Bonds6

About 5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide

5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 90315394) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide
PubChem CID90315394
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4cccc(C(F)(F)F)n4)C3)cc2)no1
InChIInChI=1S/C23H23F3N4O3/c1-14-12-19(29-33-14)22(31)27-15(2)16-6-8-17(9-7-16)32-18-10-11-30(13-18)21-5-3-4-20(28-21)23(24,25)26/h3-9,12,15,18H,10-11,13H2,1-2H3,(H,27,31)/t15-,18?/m0/s1
InChIKeyGJWMIDMBRGQLEH-BUSXIPJBSA-N
XLogP4.55
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide (CID 90315394) is 5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4cccc(C(F)(F)F)n4)C3)cc2)no1.
What is the InChIKey of 5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is GJWMIDMBRGQLEH-BUSXIPJBSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-14-12-19(29-33-14)22(31)27-15(2)16-6-8-17(9-7-16)32-18-10-11-30(13-18)21-5-3-4-20(28-21)23(24,25)26/h3-9,12,15,18H,10-11,13H2,1-2H3,(H,27,31)/t15-,18?/m0/s1.
What are the key properties of 5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 90315394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).