tert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate

C27H32FNO2S — CID 143123966

IUPACtert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate
SMILESCN(CCCc1ccc(-c2ccc(F)cc2)cc1Cc1cccs1)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H32FNO2S/c1-27(2,3)31-26(30)19-29(4)15-5-7-20-9-10-22(21-11-13-24(28)14-12-21)17-23(20)18-25-8-6-16-32-25/h6,8-14,16-17H,5,7,15,18-19H2,1-4H3
InChIKeyBMJLTPFGKGPBLC-UHFFFAOYSA-N
MW453.62 g/mol
LogP6.35
Rot. Bonds9

About tert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate

tert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate (PubChem CID 143123966) has the molecular formula C27H32FNO2S and a molecular weight of 453.62 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate
PubChem CID143123966
Molecular FormulaC27H32FNO2S
Molecular Weight453.62 g/mol
Exact Mass453.21
IUPAC Nametert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate
SMILESCN(CCCc1ccc(-c2ccc(F)cc2)cc1Cc1cccs1)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H32FNO2S/c1-27(2,3)31-26(30)19-29(4)15-5-7-20-9-10-22(21-11-13-24(28)14-12-21)17-23(20)18-25-8-6-16-32-25/h6,8-14,16-17H,5,7,15,18-19H2,1-4H3
InChIKeyBMJLTPFGKGPBLC-UHFFFAOYSA-N
XLogP6.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate (CID 143123966) is tert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate is CN(CCCc1ccc(-c2ccc(F)cc2)cc1Cc1cccs1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate?
The InChIKey is BMJLTPFGKGPBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO2S/c1-27(2,3)31-26(30)19-29(4)15-5-7-20-9-10-22(21-11-13-24(28)14-12-21)17-23(20)18-25-8-6-16-32-25/h6,8-14,16-17H,5,7,15,18-19H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate?
tert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate has a molecular weight of 453.62 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[4-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)phenyl]propyl-methylamino]acetate is sourced from PubChem (CID 143123966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).