N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

C26H21F3N4O3 — CID 58349020

IUPACN-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCn1c(NC(=O)C2CC2)nc2ccc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc21
InChIInChI=1S/C26H21F3N4O3/c1-33-22-14-20(10-11-21(22)31-25(33)32-23(34)15-8-9-15)36-19-7-3-6-18(13-19)30-24(35)16-4-2-5-17(12-16)26(27,28)29/h2-7,10-15H,8-9H2,1H3,(H,30,35)(H,31,32,34)
InChIKeyDQMRYZVKFCLMMY-UHFFFAOYSA-N
MW494.47 g/mol
LogP5.99
Rot. Bonds6

About N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58349020) has the molecular formula C26H21F3N4O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID58349020
Molecular FormulaC26H21F3N4O3
Molecular Weight494.47 g/mol
Exact Mass494.16
IUPAC NameN-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCn1c(NC(=O)C2CC2)nc2ccc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc21
InChIInChI=1S/C26H21F3N4O3/c1-33-22-14-20(10-11-21(22)31-25(33)32-23(34)15-8-9-15)36-19-7-3-6-18(13-19)30-24(35)16-4-2-5-17(12-16)26(27,28)29/h2-7,10-15H,8-9H2,1H3,(H,30,35)(H,31,32,34)
InChIKeyDQMRYZVKFCLMMY-UHFFFAOYSA-N
XLogP5.99
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (CID 58349020) is N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is Cn1c(NC(=O)C2CC2)nc2ccc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc21.
What is the InChIKey of N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DQMRYZVKFCLMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3/c1-33-22-14-20(10-11-21(22)31-25(33)32-23(34)15-8-9-15)36-19-7-3-6-18(13-19)30-24(35)16-4-2-5-17(12-16)26(27,28)29/h2-7,10-15H,8-9H2,1H3,(H,30,35)(H,31,32,34).
What are the key properties of N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 494.47 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58349020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).