2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide

C32H38FN3O3 — CID 22054747

IUPAC2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccccc1N(c1cc(C2OCCO2)ccc1F)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H38FN3O3/c1-3-35(4-2)31(37)27-12-8-9-13-29(27)36(30-22-25(14-15-28(30)33)32-38-20-21-39-32)26-16-18-34(19-17-26)23-24-10-6-5-7-11-24/h5-15,22,26,32H,3-4,16-21,23H2,1-2H3
InChIKeyTXGBEKQTSFNMMR-UHFFFAOYSA-N
MW531.67 g/mol
LogP6.16
Rot. Bonds9

About 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide

2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide (PubChem CID 22054747) has the molecular formula C32H38FN3O3 and a molecular weight of 531.67 g/mol. Its IUPAC name is 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide
PubChem CID22054747
Molecular FormulaC32H38FN3O3
Molecular Weight531.67 g/mol
Exact Mass531.29
IUPAC Name2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccccc1N(c1cc(C2OCCO2)ccc1F)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H38FN3O3/c1-3-35(4-2)31(37)27-12-8-9-13-29(27)36(30-22-25(14-15-28(30)33)32-38-20-21-39-32)26-16-18-34(19-17-26)23-24-10-6-5-7-11-24/h5-15,22,26,32H,3-4,16-21,23H2,1-2H3
InChIKeyTXGBEKQTSFNMMR-UHFFFAOYSA-N
XLogP6.16
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-di(propan-2-yl)benzamide
CID 22238327
2-(N-(1-benzylpiperidin-4-yl)-3-cyanoanilino)-N,N-diethylbenzamide
CID 21106887
4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide
CID 21031260
3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide
CID 10230226
N-[2-(diethylcarbamoyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45007629
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-difluorophenyl)methyl]-1-ethylurea
CID 123920650
2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid
CID 67635602
N-(1-benzylpiperidin-4-yl)-2-fluoro-5-morpholin-4-ylsulfonyl-N-phenylbenzamide
CID 3352580
2-[(1-benzylpiperidin-4-yl)-methylamino]phenol
CID 57245914
N-benzyl-1-[(4-chlorophenyl)methyl]-N-ethylpiperidine-4-carboxamide;oxalic acid
CID 2903464
2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043247
N-(1-benzylpiperidin-4-yl)-N-cyclopropylfuran-2-carboxamide
CID 3256683

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide?
The IUPAC name of 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide (CID 22054747) is 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide.
What is the SMILES notation for 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide?
The canonical SMILES for 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccccc1N(c1cc(C2OCCO2)ccc1F)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide?
The InChIKey is TXGBEKQTSFNMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O3/c1-3-35(4-2)31(37)27-12-8-9-13-29(27)36(30-22-25(14-15-28(30)33)32-38-20-21-39-32)26-16-18-34(19-17-26)23-24-10-6-5-7-11-24/h5-15,22,26,32H,3-4,16-21,23H2,1-2H3.
What are the key properties of 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide?
2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide has a molecular weight of 531.67 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide is sourced from PubChem (CID 22054747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).