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

C34H42FN3O3 — CID 22238327

IUPAC2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1ccccc1N(c1cc(C2OCCO2)ccc1F)C1CCN(Cc2ccccc2)CC1)C(C)C
InChIInChI=1S/C34H42FN3O3/c1-24(2)37(25(3)4)33(39)29-12-8-9-13-31(29)38(32-22-27(14-15-30(32)35)34-40-20-21-41-34)28-16-18-36(19-17-28)23-26-10-6-5-7-11-26/h5-15,22,24-25,28,34H,16-21,23H2,1-4H3
InChIKeyZPVVPPUISPQISB-UHFFFAOYSA-N
MW559.73 g/mol
LogP6.93
Rot. Bonds9

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

2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-di(propan-2-yl)benzamide (PubChem CID 22238327) has the molecular formula C34H42FN3O3 and a molecular weight of 559.73 g/mol. Its IUPAC name is 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-di(propan-2-yl)benzamide
PubChem CID22238327
Molecular FormulaC34H42FN3O3
Molecular Weight559.73 g/mol
Exact Mass559.32
IUPAC Name2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1ccccc1N(c1cc(C2OCCO2)ccc1F)C1CCN(Cc2ccccc2)CC1)C(C)C
InChIInChI=1S/C34H42FN3O3/c1-24(2)37(25(3)4)33(39)29-12-8-9-13-31(29)38(32-22-27(14-15-30(32)35)34-40-20-21-41-34)28-16-18-36(19-17-28)23-26-10-6-5-7-11-26/h5-15,22,24-25,28,34H,16-21,23H2,1-4H3
InChIKeyZPVVPPUISPQISB-UHFFFAOYSA-N
XLogP6.93
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 56.93
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-diethylbenzamide
CID 22054747
3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide
CID 10230226
4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide
CID 21031260
N-(1-benzylpiperidin-4-yl)-2-fluoro-5-morpholin-4-ylsulfonyl-N-phenylbenzamide
CID 3352580
2-(N-(1-benzylpiperidin-4-yl)-3-cyanoanilino)-N,N-diethylbenzamide
CID 21106887
2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid
CID 67635602
2-[(1-benzylpiperidin-4-yl)-methylamino]phenol
CID 57245914
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
CID 119878304
4-amino-N-(1-benzylpiperidin-4-yl)-N-methylpentanamide
CID 120565396
N-(1-benzylpiperidin-4-yl)-N-methylcarbamoyl chloride
CID 82379735
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
2-[(4-benzylmorpholine-2-carbonyl)-methylamino]propanoic acid
CID 119359267

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-di(propan-2-yl)benzamide?
The IUPAC name of 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-di(propan-2-yl)benzamide (CID 22238327) is 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1ccccc1N(c1cc(C2OCCO2)ccc1F)C1CCN(Cc2ccccc2)CC1)C(C)C.
What is the InChIKey of 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-di(propan-2-yl)benzamide?
The InChIKey is ZPVVPPUISPQISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN3O3/c1-24(2)37(25(3)4)33(39)29-12-8-9-13-31(29)38(32-22-27(14-15-30(32)35)34-40-20-21-41-34)28-16-18-36(19-17-28)23-26-10-6-5-7-11-26/h5-15,22,24-25,28,34H,16-21,23H2,1-4H3.
What are the key properties of 2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-di(propan-2-yl)benzamide?
2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-di(propan-2-yl)benzamide has a molecular weight of 559.73 g/mol, XLogP of 6.93, 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-di(propan-2-yl)benzamide is sourced from PubChem (CID 22238327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).