3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide

C27H21F3N4O4 — CID 10289414

IUPAC3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cccc(C(=O)Nc3cccnc3)c2)cc1
InChIInChI=1S/C27H21F3N4O4/c1-37-24-12-7-18(27(28,29)30)15-23(24)34-26(36)33-19-8-10-21(11-9-19)38-22-6-2-4-17(14-22)25(35)32-20-5-3-13-31-16-20/h2-16H,1H3,(H,32,35)(H2,33,34,36)
InChIKeyQDONEXASCIVOFP-UHFFFAOYSA-N
MW522.48 g/mol
LogP6.80
Rot. Bonds7

About 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide

3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide (PubChem CID 10289414) has the molecular formula C27H21F3N4O4 and a molecular weight of 522.48 g/mol. Its IUPAC name is 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide
PubChem CID10289414
Molecular FormulaC27H21F3N4O4
Molecular Weight522.48 g/mol
Exact Mass522.15
IUPAC Name3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cccc(C(=O)Nc3cccnc3)c2)cc1
InChIInChI=1S/C27H21F3N4O4/c1-37-24-12-7-18(27(28,29)30)15-23(24)34-26(36)33-19-8-10-21(11-9-19)38-22-6-2-4-17(14-22)25(35)32-20-5-3-13-31-16-20/h2-16H,1H3,(H,32,35)(H2,33,34,36)
InChIKeyQDONEXASCIVOFP-UHFFFAOYSA-N
XLogP6.80
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide?
The IUPAC name of 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide (CID 10289414) is 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cccc(C(=O)Nc3cccnc3)c2)cc1.
What is the InChIKey of 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide?
The InChIKey is QDONEXASCIVOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O4/c1-37-24-12-7-18(27(28,29)30)15-23(24)34-26(36)33-19-8-10-21(11-9-19)38-22-6-2-4-17(14-22)25(35)32-20-5-3-13-31-16-20/h2-16H,1H3,(H,32,35)(H2,33,34,36).
What are the key properties of 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide?
3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide has a molecular weight of 522.48 g/mol, XLogP of 6.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 10289414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).