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

C23H23F3N4O3 — CID 91668762

IUPAC3-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C23H23F3N4O3/c1-14(27-22(31)19-13-32-29-15(19)2)16-6-8-17(9-7-16)33-18-10-11-30(12-18)21-5-3-4-20(28-21)23(24,25)26/h3-9,13-14,18H,10-12H2,1-2H3,(H,27,31)/t14-,18?/m0/s1
InChIKeyXBGJLMMLCBIBEA-PIVQAISJSA-N
MW460.46 g/mol
LogP4.55
Rot. Bonds6

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

3-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-4-carboxamide (PubChem CID 91668762) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-4-carboxamide
PubChem CID91668762
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name3-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C23H23F3N4O3/c1-14(27-22(31)19-13-32-29-15(19)2)16-6-8-17(9-7-16)33-18-10-11-30(12-18)21-5-3-4-20(28-21)23(24,25)26/h3-9,13-14,18H,10-12H2,1-2H3,(H,27,31)/t14-,18?/m0/s1
InChIKeyXBGJLMMLCBIBEA-PIVQAISJSA-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 3-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-4-carboxamide (CID 91668762) is 3-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of 3-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is XBGJLMMLCBIBEA-PIVQAISJSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-14(27-22(31)19-13-32-29-15(19)2)16-6-8-17(9-7-16)33-18-10-11-30(12-18)21-5-3-4-20(28-21)23(24,25)26/h3-9,13-14,18H,10-12H2,1-2H3,(H,27,31)/t14-,18?/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-4-carboxamide?
3-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-4-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 3-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 91668762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).