5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid

C25H26F4N4O6 — CID 67266185

IUPAC5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2nc([C@H]3C[C@H](NC(=O)c4ccc5c(c4F)OCCO5)CCN3C)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25FN4O4.C2HF3O2/c1-28-8-7-13(11-18(28)22-26-16-5-3-14(30-2)12-17(16)27-22)25-23(29)15-4-6-19-21(20(15)24)32-10-9-31-19;3-2(4,5)1(6)7/h3-6,12-13,18H,7-11H2,1-2H3,(H,25,29)(H,26,27);(H,6,7)/t13-,18-;/m1./s1
InChIKeyVFVHXTPWWSHFNS-QRGZVCNKSA-N
MW554.50 g/mol
LogP3.68
Rot. Bonds4

About 5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid

5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67266185) has the molecular formula C25H26F4N4O6 and a molecular weight of 554.50 g/mol. Its IUPAC name is 5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67266185
Molecular FormulaC25H26F4N4O6
Molecular Weight554.50 g/mol
Exact Mass554.18
IUPAC Name5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2nc([C@H]3C[C@H](NC(=O)c4ccc5c(c4F)OCCO5)CCN3C)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25FN4O4.C2HF3O2/c1-28-8-7-13(11-18(28)22-26-16-5-3-14(30-2)12-17(16)27-22)25-23(29)15-4-6-19-21(20(15)24)32-10-9-31-19;3-2(4,5)1(6)7/h3-6,12-13,18H,7-11H2,1-2H3,(H,25,29)(H,26,27);(H,6,7)/t13-,18-;/m1./s1
InChIKeyVFVHXTPWWSHFNS-QRGZVCNKSA-N
XLogP3.68
TPSA126.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25167114
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 76559603
1-[2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea
CID 76559592
N-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 67266369
N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 76559598
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide
CID 76559507
6-methoxy-2-(1-methylpyrrolidin-2-yl)-1H-benzimidazole
CID 170441623
N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-4-fluoro-3-methoxycyclohexa-1,3-diene-1-carboxamide
CID 163652592
1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride
CID 67266715
N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 163522972
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]morpholine-4-carboxamide
CID 76559574
tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 68725643

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 67266185) is 5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc2nc([C@H]3C[C@H](NC(=O)c4ccc5c(c4F)OCCO5)CCN3C)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VFVHXTPWWSHFNS-QRGZVCNKSA-N. The full InChI is InChI=1S/C23H25FN4O4.C2HF3O2/c1-28-8-7-13(11-18(28)22-26-16-5-3-14(30-2)12-17(16)27-22)25-23(29)15-4-6-19-21(20(15)24)32-10-9-31-19;3-2(4,5)1(6)7/h3-6,12-13,18H,7-11H2,1-2H3,(H,25,29)(H,26,27);(H,6,7)/t13-,18-;/m1./s1.
What are the key properties of 5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid?
5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 554.50 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67266185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).