4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine

C22H21F3N2O2S — CID 69028562

IUPAC4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine
SMILESCc1cnc(-c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1OCC(F)(F)F
InChIInChI=1S/C22H21F3N2O2S/c1-15-13-26-18(12-19(15)29-14-22(23,24)25)20-11-17(16-5-3-2-4-6-16)21(30-20)27-7-9-28-10-8-27/h2-6,11-13H,7-10,14H2,1H3
InChIKeyYDRWOACUJOWOAO-UHFFFAOYSA-N
MW434.48 g/mol
LogP5.56
Rot. Bonds5

About 4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine

4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine (PubChem CID 69028562) has the molecular formula C22H21F3N2O2S and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine
PubChem CID69028562
Molecular FormulaC22H21F3N2O2S
Molecular Weight434.48 g/mol
Exact Mass434.13
IUPAC Name4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine
SMILESCc1cnc(-c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1OCC(F)(F)F
InChIInChI=1S/C22H21F3N2O2S/c1-15-13-26-18(12-19(15)29-14-22(23,24)25)20-11-17(16-5-3-2-4-6-16)21(30-20)27-7-9-28-10-8-27/h2-6,11-13H,7-10,14H2,1H3
InChIKeyYDRWOACUJOWOAO-UHFFFAOYSA-N
XLogP5.56
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine?
The IUPAC name of 4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine (CID 69028562) is 4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine.
What is the SMILES notation for 4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine?
The canonical SMILES for 4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine is Cc1cnc(-c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1OCC(F)(F)F.
What is the InChIKey of 4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine?
The InChIKey is YDRWOACUJOWOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2S/c1-15-13-26-18(12-19(15)29-14-22(23,24)25)20-11-17(16-5-3-2-4-6-16)21(30-20)27-7-9-28-10-8-27/h2-6,11-13H,7-10,14H2,1H3.
What are the key properties of 4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine?
4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine has a molecular weight of 434.48 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-phenylthiophen-2-yl]morpholine is sourced from PubChem (CID 69028562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).