[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate

C20H22FNO4S — CID 46684776

IUPAC[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
SMILESO=C(COC(=O)C1(O)CCCCC1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H22FNO4S/c21-15-8-6-14(7-9-15)18(16-5-4-12-27-16)22-17(23)13-26-19(24)20(25)10-2-1-3-11-20/h4-9,12,18,25H,1-3,10-11,13H2,(H,22,23)
InChIKeyHUJZSHBYNDGYMM-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.33
Rot. Bonds6

About [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate

[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate (PubChem CID 46684776) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
PubChem CID46684776
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
SMILESO=C(COC(=O)C1(O)CCCCC1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H22FNO4S/c21-15-8-6-14(7-9-15)18(16-5-4-12-27-16)22-17(23)13-26-19(24)20(25)10-2-1-3-11-20/h4-9,12,18,25H,1-3,10-11,13H2,(H,22,23)
InChIKeyHUJZSHBYNDGYMM-UHFFFAOYSA-N
XLogP3.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-oxopentanoate
CID 9199170
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290917
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8588237
2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8680042
[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-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 9348416
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 55400451
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 46609045
2-(3,5-dimethylphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442393
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9334071

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate?
The IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate (CID 46684776) is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate is O=C(COC(=O)C1(O)CCCCC1)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate?
The InChIKey is HUJZSHBYNDGYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c21-15-8-6-14(7-9-15)18(16-5-4-12-27-16)22-17(23)13-26-19(24)20(25)10-2-1-3-11-20/h4-9,12,18,25H,1-3,10-11,13H2,(H,22,23).
What are the key properties of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate?
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 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] 1-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 46684776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).