4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

C26H26ClFN2O3S — CID 3644452

IUPAC4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CN(CC1CCCO1)C(=O)c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C26H26ClFN2O3S/c27-21-9-7-20(8-10-21)26(32)30(16-23-3-1-13-33-23)18-25(31)29(17-24-4-2-14-34-24)15-19-5-11-22(28)12-6-19/h2,4-12,14,23H,1,3,13,15-18H2
InChIKeySJUXHCAYWPREFB-UHFFFAOYSA-N
MW501.02 g/mol
LogP5.39
Rot. Bonds9

About 4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3644452) has the molecular formula C26H26ClFN2O3S and a molecular weight of 501.02 g/mol. Its IUPAC name is 4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID3644452
Molecular FormulaC26H26ClFN2O3S
Molecular Weight501.02 g/mol
Exact Mass500.13
IUPAC Name4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CN(CC1CCCO1)C(=O)c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C26H26ClFN2O3S/c27-21-9-7-20(8-10-21)26(32)30(16-23-3-1-13-33-23)18-25(31)29(17-24-4-2-14-34-24)15-19-5-11-22(28)12-6-19/h2,4-12,14,23H,1,3,13,15-18H2
InChIKeySJUXHCAYWPREFB-UHFFFAOYSA-N
XLogP5.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.02
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 3644452) is 4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is O=C(CN(CC1CCCO1)C(=O)c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)Cc1cccs1.
What is the InChIKey of 4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is SJUXHCAYWPREFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O3S/c27-21-9-7-20(8-10-21)26(32)30(16-23-3-1-13-33-23)18-25(31)29(17-24-4-2-14-34-24)15-19-5-11-22(28)12-6-19/h2,4-12,14,23H,1,3,13,15-18H2.
What are the key properties of 4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?
4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 501.02 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3644452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).