N-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide

C25H31F2N5O — CID 67099368

IUPACN-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide
SMILESCN(C)CCCN(C)C(=O)C1CCN(c2ccc(F)c(-c3nc4ccc(F)cc4[nH]3)c2)CC1
InChIInChI=1S/C25H31F2N5O/c1-30(2)11-4-12-31(3)25(33)17-9-13-32(14-10-17)19-6-7-21(27)20(16-19)24-28-22-8-5-18(26)15-23(22)29-24/h5-8,15-17H,4,9-14H2,1-3H3,(H,28,29)
InChIKeyMPGKXDDXJGMNSE-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.13
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide

N-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide (PubChem CID 67099368) has the molecular formula C25H31F2N5O and a molecular weight of 455.55 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide
PubChem CID67099368
Molecular FormulaC25H31F2N5O
Molecular Weight455.55 g/mol
Exact Mass455.25
IUPAC NameN-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide
SMILESCN(C)CCCN(C)C(=O)C1CCN(c2ccc(F)c(-c3nc4ccc(F)cc4[nH]3)c2)CC1
InChIInChI=1S/C25H31F2N5O/c1-30(2)11-4-12-31(3)25(33)17-9-13-32(14-10-17)19-6-7-21(27)20(16-19)24-28-22-8-5-18(26)15-23(22)29-24/h5-8,15-17H,4,9-14H2,1-3H3,(H,28,29)
InChIKeyMPGKXDDXJGMNSE-UHFFFAOYSA-N
XLogP4.13
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide (CID 67099368) is N-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide is CN(C)CCCN(C)C(=O)C1CCN(c2ccc(F)c(-c3nc4ccc(F)cc4[nH]3)c2)CC1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is MPGKXDDXJGMNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O/c1-30(2)11-4-12-31(3)25(33)17-9-13-32(14-10-17)19-6-7-21(27)20(16-19)24-28-22-8-5-18(26)15-23(22)29-24/h5-8,15-17H,4,9-14H2,1-3H3,(H,28,29).
What are the key properties of N-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide?
N-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 455.55 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 67099368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).