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

C25H26ClFN2O2S — CID 3644654

IUPACN-butan-2-yl-4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
SMILESCCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClFN2O2S/c1-3-18(2)29(25(31)20-8-10-21(26)11-9-20)17-24(30)28(16-23-5-4-14-32-23)15-19-6-12-22(27)13-7-19/h4-14,18H,3,15-17H2,1-2H3
InChIKeyOVTCKIYSEYOLGA-UHFFFAOYSA-N
MW473.01 g/mol
LogP6.01
Rot. Bonds9

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

N-butan-2-yl-4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide (PubChem CID 3644654) has the molecular formula C25H26ClFN2O2S and a molecular weight of 473.01 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
PubChem CID3644654
Molecular FormulaC25H26ClFN2O2S
Molecular Weight473.01 g/mol
Exact Mass472.14
IUPAC NameN-butan-2-yl-4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
SMILESCCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClFN2O2S/c1-3-18(2)29(25(31)20-8-10-21(26)11-9-20)17-24(30)28(16-23-5-4-14-32-23)15-19-6-12-22(27)13-7-19/h4-14,18H,3,15-17H2,1-2H3
InChIKeyOVTCKIYSEYOLGA-UHFFFAOYSA-N
XLogP6.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.01
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?
The IUPAC name of N-butan-2-yl-4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide (CID 3644654) is N-butan-2-yl-4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide is CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butan-2-yl-4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?
The InChIKey is OVTCKIYSEYOLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O2S/c1-3-18(2)29(25(31)20-8-10-21(26)11-9-20)17-24(30)28(16-23-5-4-14-32-23)15-19-6-12-22(27)13-7-19/h4-14,18H,3,15-17H2,1-2H3.
What are the key properties of N-butan-2-yl-4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?
N-butan-2-yl-4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide has a molecular weight of 473.01 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-chloro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 3644654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).