3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide

C28H33FN4O2S — CID 22054741

IUPAC3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(C(N)=O)c2F)C2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C28H33FN4O2S/c1-3-32(4-2)28(35)21-8-10-22(11-9-21)33(25-7-5-6-24(26(25)29)27(30)34)23-12-15-31(16-13-23)18-20-14-17-36-19-20/h5-11,14,17,19,23H,3-4,12-13,15-16,18H2,1-2H3,(H2,30,34)
InChIKeyYRPAAJXIBBYUOY-UHFFFAOYSA-N
MW508.66 g/mol
LogP5.27
Rot. Bonds9

About 3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide

3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide (PubChem CID 22054741) has the molecular formula C28H33FN4O2S and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide.

Molecular Properties

Compound Name3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide
PubChem CID22054741
Molecular FormulaC28H33FN4O2S
Molecular Weight508.66 g/mol
Exact Mass508.23
IUPAC Name3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(C(N)=O)c2F)C2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C28H33FN4O2S/c1-3-32(4-2)28(35)21-8-10-22(11-9-21)33(25-7-5-6-24(26(25)29)27(30)34)23-12-15-31(16-13-23)18-20-14-17-36-19-20/h5-11,14,17,19,23H,3-4,12-13,15-16,18H2,1-2H3,(H2,30,34)
InChIKeyYRPAAJXIBBYUOY-UHFFFAOYSA-N
XLogP5.27
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide
CID 10279578
3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide
CID 10164473
4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide
CID 21031260
3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide
CID 10278202
3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide
CID 10230226
3-[4-(diethylcarbamoyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]anilino]benzamide
CID 10184643
4-(N-[1-(2,3-dihydro-1H-imidazol-4-ylmethyl)piperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide
CID 142071760
ethyl N-methyl-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]carbamate
CID 75439221
2-(N-(1-benzylpiperidin-4-yl)-3-cyanoanilino)-N,N-diethylbenzamide
CID 21106887
N-(4-ethylphenyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetamide
CID 46054717
3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid
CID 21031259
3-(N-(1-benzylpiperidin-4-yl)anilino)-N,N-diethylbenzamide;N,N-diethyl-4-[naphthalen-1-yl(piperidin-4-yl)amino]benzamide;N,N-diethyl-4-[naphthalen-2-yl(piperidin-4-yl)amino]benzamide;N,N-diethyl-4-(N-piperidin-3-ylanilino)benzamide;N,N-diethyl-4-(N-piperidin-4-ylanilino)benzamide
CID 162163299

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide?
The IUPAC name of 3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide (CID 22054741) is 3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide.
What is the SMILES notation for 3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide?
The canonical SMILES for 3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide is CCN(CC)C(=O)c1ccc(N(c2cccc(C(N)=O)c2F)C2CCN(Cc3ccsc3)CC2)cc1.
What is the InChIKey of 3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide?
The InChIKey is YRPAAJXIBBYUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2S/c1-3-32(4-2)28(35)21-8-10-22(11-9-21)33(25-7-5-6-24(26(25)29)27(30)34)23-12-15-31(16-13-23)18-20-14-17-36-19-20/h5-11,14,17,19,23H,3-4,12-13,15-16,18H2,1-2H3,(H2,30,34).
What are the key properties of 3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide?
3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide has a molecular weight of 508.66 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide is sourced from PubChem (CID 22054741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).