N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide

C26H19F3N4O2 — CID 155214162

IUPACN-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
SMILESC[C@@H](NC(=O)c1cnc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12
InChIInChI=1S/C26H19F3N4O2/c1-15(20-5-3-6-21-24(20)32-14-31-21)33-25(34)17-12-16-4-2-7-22(23(16)30-13-17)35-19-10-8-18(9-11-19)26(27,28)29/h2-15H,1H3,(H,31,32)(H,33,34)/t15-/m1/s1
InChIKeyYJPWGUVKTQOCAA-OAHLLOKOSA-N
MW476.46 g/mol
LogP6.41
Rot. Bonds5

About N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide

N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide (PubChem CID 155214162) has the molecular formula C26H19F3N4O2 and a molecular weight of 476.46 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
PubChem CID155214162
Molecular FormulaC26H19F3N4O2
Molecular Weight476.46 g/mol
Exact Mass476.15
IUPAC NameN-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
SMILESC[C@@H](NC(=O)c1cnc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12
InChIInChI=1S/C26H19F3N4O2/c1-15(20-5-3-6-21-24(20)32-14-31-21)33-25(34)17-12-16-4-2-7-22(23(16)30-13-17)35-19-10-8-18(9-11-19)26(27,28)29/h2-15H,1H3,(H,31,32)(H,33,34)/t15-/m1/s1
InChIKeyYJPWGUVKTQOCAA-OAHLLOKOSA-N
XLogP6.41
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide
CID 59190424
2-(3-ethylphenoxy)-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522322
N-(5-(1H-benzo[d]imidazol-2-yl)-2-methylphenyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 68778068
1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone
CID 90298427
US10022387, Example 12
CID 122447522
1-{4-(2,6-Dimethyl-phenylamino)-8-[3-(3H-imidazol-4-yl)-propoxy]-quinolin-3-yl}-butan-1-one
CID 10072054
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)acetamide
CID 46883288
9-methyl-2-(5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenylamino)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide
CID 54582373
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
CID 118706748
6-Fluoro-2-(2-fluorophenyl)-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]-1,2-dihydroquinazolin-4-one
CID 137640450
7-Fluoro-2-(2-fluorophenyl)-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]-1,2-dihydroquinazolin-4-one
CID 137642941
2-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-1H-benzimidazole-4-carboxamide
CID 145958069

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The IUPAC name of N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide (CID 155214162) is N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide is C[C@@H](NC(=O)c1cnc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12.
What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The InChIKey is YJPWGUVKTQOCAA-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H19F3N4O2/c1-15(20-5-3-6-21-24(20)32-14-31-21)33-25(34)17-12-16-4-2-7-22(23(16)30-13-17)35-19-10-8-18(9-11-19)26(27,28)29/h2-15H,1H3,(H,31,32)(H,33,34)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide has a molecular weight of 476.46 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide is sourced from PubChem (CID 155214162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).