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

C29H19F4N7O3 — CID 10210547

IUPACN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc3nc(NC(=O)c4ccc5nc[nH]c5c4)[nH]c3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C29H19F4N7O3/c30-20-8-2-16(29(31,32)33)12-23(20)39-28(42)36-17-3-5-18(6-4-17)43-19-7-10-22-25(13-19)38-27(37-22)40-26(41)15-1-9-21-24(11-15)35-14-34-21/h1-14H,(H,34,35)(H2,36,39,42)(H2,37,38,40,41)
InChIKeyLDJFDWRRRFWJOS-UHFFFAOYSA-N
MW589.51 g/mol
LogP7.29
Rot. Bonds6

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

N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 10210547) has the molecular formula C29H19F4N7O3 and a molecular weight of 589.51 g/mol. Its IUPAC name is N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
PubChem CID10210547
Molecular FormulaC29H19F4N7O3
Molecular Weight589.51 g/mol
Exact Mass589.15
IUPAC NameN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc3nc(NC(=O)c4ccc5nc[nH]c5c4)[nH]c3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C29H19F4N7O3/c30-20-8-2-16(29(31,32)33)12-23(20)39-28(42)36-17-3-5-18(6-4-17)43-19-7-10-22-25(13-19)38-27(37-22)40-26(41)15-1-9-21-24(11-15)35-14-34-21/h1-14H,(H,34,35)(H2,36,39,42)(H2,37,38,40,41)
InChIKeyLDJFDWRRRFWJOS-UHFFFAOYSA-N
XLogP7.29
TPSA136.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.51
LogP ≤ 57.29
H-Bond Donors ≤ 55
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]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide (CID 10210547) is N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(Oc2ccc3nc(NC(=O)c4ccc5nc[nH]c5c4)[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]-3H-benzimidazole-5-carboxamide?
The InChIKey is LDJFDWRRRFWJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F4N7O3/c30-20-8-2-16(29(31,32)33)12-23(20)39-28(42)36-17-3-5-18(6-4-17)43-19-7-10-22-25(13-19)38-27(37-22)40-26(41)15-1-9-21-24(11-15)35-14-34-21/h1-14H,(H,34,35)(H2,36,39,42)(H2,37,38,40,41).
What are the key properties of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide?
N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 589.51 g/mol, XLogP of 7.29, 6 rotatable bonds, 5 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]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 10210547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).