[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate

C21H16F3NO4S — CID 46613600

IUPAC[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESO=C(COC(=O)c1cccc(OC(F)F)c1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C21H16F3NO4S/c22-15-8-6-13(7-9-15)19(17-5-2-10-30-17)25-18(26)12-28-20(27)14-3-1-4-16(11-14)29-21(23)24/h1-11,19,21H,12H2,(H,25,26)
InChIKeyZWMSNROGHWDPBK-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.55
Rot. Bonds8

About [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate

[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate (PubChem CID 46613600) has the molecular formula C21H16F3NO4S and a molecular weight of 435.42 g/mol. Its IUPAC name is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
PubChem CID46613600
Molecular FormulaC21H16F3NO4S
Molecular Weight435.42 g/mol
Exact Mass435.08
IUPAC Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESO=C(COC(=O)c1cccc(OC(F)F)c1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C21H16F3NO4S/c22-15-8-6-13(7-9-15)19(17-5-2-10-30-17)25-18(26)12-28-20(27)14-3-1-4-16(11-14)29-21(23)24/h1-11,19,21H,12H2,(H,25,26)
InChIKeyZWMSNROGHWDPBK-UHFFFAOYSA-N
XLogP4.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228850
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 25331178
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845501
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019762
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019761
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 46609045
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 9348416
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3,4-difluorobenzoate
CID 9490821
4-(difluoromethoxy)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]benzamide
CID 43021916
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methylphenoxy)acetamide
CID 17492974
1-O-ethyl 3-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55402001
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512730

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate (CID 46613600) is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate is O=C(COC(=O)c1cccc(OC(F)F)c1)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The InChIKey is ZWMSNROGHWDPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4S/c22-15-8-6-13(7-9-15)19(17-5-2-10-30-17)25-18(26)12-28-20(27)14-3-1-4-16(11-14)29-21(23)24/h1-11,19,21H,12H2,(H,25,26).
What are the key properties of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate has a molecular weight of 435.42 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 46613600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).