N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide

C27H21F4N7O3 — CID 10166715

IUPACN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide
SMILESCn1cnc(CC(=O)Nc2nc3ccc(Oc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cc3[nH]2)c1
InChIInChI=1S/C27H21F4N7O3/c1-38-13-17(32-14-38)11-24(39)37-25-34-21-9-7-19(12-23(21)35-25)41-18-5-3-16(4-6-18)33-26(40)36-22-10-15(27(29,30)31)2-8-20(22)28/h2-10,12-14H,11H2,1H3,(H2,33,36,40)(H2,34,35,37,39)
InChIKeyDSNZGPOPHWQXNS-UHFFFAOYSA-N
MW567.50 g/mol
LogP6.07
Rot. Bonds7

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

N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide (PubChem CID 10166715) has the molecular formula C27H21F4N7O3 and a molecular weight of 567.50 g/mol. Its IUPAC name is N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide
PubChem CID10166715
Molecular FormulaC27H21F4N7O3
Molecular Weight567.50 g/mol
Exact Mass567.16
IUPAC NameN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide
SMILESCn1cnc(CC(=O)Nc2nc3ccc(Oc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cc3[nH]2)c1
InChIInChI=1S/C27H21F4N7O3/c1-38-13-17(32-14-38)11-24(39)37-25-34-21-9-7-19(12-23(21)35-25)41-18-5-3-16(4-6-18)33-26(40)36-22-10-15(27(29,30)31)2-8-20(22)28/h2-10,12-14H,11H2,1H3,(H2,33,36,40)(H2,34,35,37,39)
InChIKeyDSNZGPOPHWQXNS-UHFFFAOYSA-N
XLogP6.07
TPSA125.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.50
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea
CID 58905753
methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate
CID 87824817
methane;methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride
CID 160581927
N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide
CID 91338214
1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 174654389
methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride
CID 69412947
N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide
CID 86282679
3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide
CID 139518431
1-[4-[(4-chloro-2-methylimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11605360
1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea
CID 69412974
1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 142144192
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide?
The IUPAC name of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide (CID 10166715) is N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide.
What is the SMILES notation for N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide?
The canonical SMILES for N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide is Cn1cnc(CC(=O)Nc2nc3ccc(Oc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cc3[nH]2)c1.
What is the InChIKey of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide?
The InChIKey is DSNZGPOPHWQXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N7O3/c1-38-13-17(32-14-38)11-24(39)37-25-34-21-9-7-19(12-23(21)35-25)41-18-5-3-16(4-6-18)33-26(40)36-22-10-15(27(29,30)31)2-8-20(22)28/h2-10,12-14H,11H2,1H3,(H2,33,36,40)(H2,34,35,37,39).
What are the key properties of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide?
N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide has a molecular weight of 567.50 g/mol, XLogP of 6.07, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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]-2-(1-methylimidazol-4-yl)acetamide is sourced from PubChem (CID 10166715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).