(3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one

C23H22F3N3O2S — CID 148519737

IUPAC(3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one
SMILESC[C@H](CC(=O)c1cncs1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C23H22F3N3O2S/c1-15(11-19(30)20-12-27-14-32-20)16-5-7-17(8-6-16)31-18-9-10-29(13-18)22-4-2-3-21(28-22)23(24,25)26/h2-8,12,14-15,18H,9-11,13H2,1H3/t15-,18?/m1/s1
InChIKeyMODZATSBZNQQJP-NNJIEVJOSA-N
MW461.51 g/mol
LogP5.59
Rot. Bonds7

About (3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one

(3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one (PubChem CID 148519737) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is (3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one.

Molecular Properties

Compound Name(3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one
PubChem CID148519737
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC Name(3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one
SMILESC[C@H](CC(=O)c1cncs1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C23H22F3N3O2S/c1-15(11-19(30)20-12-27-14-32-20)16-5-7-17(8-6-16)31-18-9-10-29(13-18)22-4-2-3-21(28-22)23(24,25)26/h2-8,12,14-15,18H,9-11,13H2,1H3/t15-,18?/m1/s1
InChIKeyMODZATSBZNQQJP-NNJIEVJOSA-N
XLogP5.59
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one?
The IUPAC name of (3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one (CID 148519737) is (3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one.
What is the SMILES notation for (3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one?
The canonical SMILES for (3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one is C[C@H](CC(=O)c1cncs1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of (3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one?
The InChIKey is MODZATSBZNQQJP-NNJIEVJOSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c1-15(11-19(30)20-12-27-14-32-20)16-5-7-17(8-6-16)31-18-9-10-29(13-18)22-4-2-3-21(28-22)23(24,25)26/h2-8,12,14-15,18H,9-11,13H2,1H3/t15-,18?/m1/s1.
What are the key properties of (3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one?
(3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one has a molecular weight of 461.51 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-thiazol-5-yl)-3-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one is sourced from PubChem (CID 148519737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).