4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide

C30H33FN4O — CID 21031260

IUPAC4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cc(C#N)ccc2F)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H33FN4O/c1-3-34(4-2)30(36)25-11-13-26(14-12-25)35(29-20-24(21-32)10-15-28(29)31)27-16-18-33(19-17-27)22-23-8-6-5-7-9-23/h5-15,20,27H,3-4,16-19,22H2,1-2H3
InChIKeyVMKVGXCDDRKVHM-UHFFFAOYSA-N
MW484.62 g/mol
LogP5.98
Rot. Bonds8

About 4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide

4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide (PubChem CID 21031260) has the molecular formula C30H33FN4O and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide
PubChem CID21031260
Molecular FormulaC30H33FN4O
Molecular Weight484.62 g/mol
Exact Mass484.26
IUPAC Name4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cc(C#N)ccc2F)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H33FN4O/c1-3-34(4-2)30(36)25-11-13-26(14-12-25)35(29-20-24(21-32)10-15-28(29)31)27-16-18-33(19-17-27)22-23-8-6-5-7-9-23/h5-15,20,27H,3-4,16-19,22H2,1-2H3
InChIKeyVMKVGXCDDRKVHM-UHFFFAOYSA-N
XLogP5.98
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-(1-benzylpiperidin-4-yl)-3-cyanoanilino)-N,N-diethylbenzamide
CID 21106887
3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide
CID 10230226
3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid
CID 21031259
3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide
CID 10164473
2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide
CID 22054747
3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide
CID 10278202
3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide
CID 22054741
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
4-[(1-benzylpiperidin-4-ylidene)-(4-chlorophenyl)methyl]-N,N-diethylbenzamide
CID 23435903
3-[(1-benzylpiperidin-4-yl)amino]-4-fluorobenzonitrile
CID 21015031
4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 110985335
(2S)-N-benzyl-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-ethylpropanamide
CID 9399043

Frequently Asked Questions

What is the IUPAC name of 4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide?
The IUPAC name of 4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide (CID 21031260) is 4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide.
What is the SMILES notation for 4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide?
The canonical SMILES for 4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(N(c2cc(C#N)ccc2F)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide?
The InChIKey is VMKVGXCDDRKVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O/c1-3-34(4-2)30(36)25-11-13-26(14-12-25)35(29-20-24(21-32)10-15-28(29)31)27-16-18-33(19-17-27)22-23-8-6-5-7-9-23/h5-15,20,27H,3-4,16-19,22H2,1-2H3.
What are the key properties of 4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide?
4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide has a molecular weight of 484.62 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide is sourced from PubChem (CID 21031260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).