N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide

C27H18F4N6O3 — CID 10120050

IUPACN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc3nc(NC(=O)c4cccnc4)[nH]c3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C27H18F4N6O3/c28-20-9-3-16(27(29,30)31)12-22(20)36-26(39)33-17-4-6-18(7-5-17)40-19-8-10-21-23(13-19)35-25(34-21)37-24(38)15-2-1-11-32-14-15/h1-14H,(H2,33,36,39)(H2,34,35,37,38)
InChIKeyWXYYRQNZFXOQGI-UHFFFAOYSA-N
MW550.47 g/mol
LogP6.80
Rot. Bonds6

About N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide

N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide (PubChem CID 10120050) has the molecular formula C27H18F4N6O3 and a molecular weight of 550.47 g/mol. Its IUPAC name is N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide
PubChem CID10120050
Molecular FormulaC27H18F4N6O3
Molecular Weight550.47 g/mol
Exact Mass550.14
IUPAC NameN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc3nc(NC(=O)c4cccnc4)[nH]c3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C27H18F4N6O3/c28-20-9-3-16(27(29,30)31)12-22(20)36-26(39)33-17-4-6-18(7-5-17)40-19-8-10-21-23(13-19)35-25(34-21)37-24(38)15-2-1-11-32-14-15/h1-14H,(H2,33,36,39)(H2,34,35,37,38)
InChIKeyWXYYRQNZFXOQGI-UHFFFAOYSA-N
XLogP6.80
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide (CID 10120050) is N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide is O=C(Nc1ccc(Oc2ccc3nc(NC(=O)c4cccnc4)[nH]c3c2)cc1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide?
The InChIKey is WXYYRQNZFXOQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4N6O3/c28-20-9-3-16(27(29,30)31)12-22(20)36-26(39)33-17-4-6-18(7-5-17)40-19-8-10-21-23(13-19)35-25(34-21)37-24(38)15-2-1-11-32-14-15/h1-14H,(H2,33,36,39)(H2,34,35,37,38).
What are the key properties of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide?
N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide has a molecular weight of 550.47 g/mol, XLogP of 6.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 10120050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).