1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol

C22H24FNO3S — CID 46007796

IUPAC1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OCC(O)CN(Cc2ccc(F)cc2)Cc2cccs2)cc1
InChIInChI=1S/C22H24FNO3S/c1-26-20-8-10-21(11-9-20)27-16-19(25)14-24(15-22-3-2-12-28-22)13-17-4-6-18(23)7-5-17/h2-12,19,25H,13-16H2,1H3
InChIKeyXAOVYEFVHVETSC-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.34
Rot. Bonds10

About 1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol

1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 46007796) has the molecular formula C22H24FNO3S and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID46007796
Molecular FormulaC22H24FNO3S
Molecular Weight401.50 g/mol
Exact Mass401.15
IUPAC Name1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OCC(O)CN(Cc2ccc(F)cc2)Cc2cccs2)cc1
InChIInChI=1S/C22H24FNO3S/c1-26-20-8-10-21(11-9-20)27-16-19(25)14-24(15-22-3-2-12-28-22)13-17-4-6-18(23)7-5-17/h2-12,19,25H,13-16H2,1H3
InChIKeyXAOVYEFVHVETSC-UHFFFAOYSA-N
XLogP4.34
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol (CID 46007796) is 1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol is COc1ccc(OCC(O)CN(Cc2ccc(F)cc2)Cc2cccs2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is XAOVYEFVHVETSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3S/c1-26-20-8-10-21(11-9-20)27-16-19(25)14-24(15-22-3-2-12-28-22)13-17-4-6-18(23)7-5-17/h2-12,19,25H,13-16H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 401.50 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 46007796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).