3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide

C26H18ClF3N4O3 — CID 10311642

IUPAC3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1ccc(Oc2cccc(C(=O)Nc3cccnc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H18ClF3N4O3/c27-23-11-8-18(14-22(23)26(28,29)30)34-25(36)33-17-6-9-20(10-7-17)37-21-5-1-3-16(13-21)24(35)32-19-4-2-12-31-15-19/h1-15H,(H,32,35)(H2,33,34,36)
InChIKeyNFZINQPVSSYWKG-UHFFFAOYSA-N
MW526.90 g/mol
LogP7.44
Rot. Bonds6

About 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide

3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide (PubChem CID 10311642) has the molecular formula C26H18ClF3N4O3 and a molecular weight of 526.90 g/mol. Its IUPAC name is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide
PubChem CID10311642
Molecular FormulaC26H18ClF3N4O3
Molecular Weight526.90 g/mol
Exact Mass526.10
IUPAC Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1ccc(Oc2cccc(C(=O)Nc3cccnc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H18ClF3N4O3/c27-23-11-8-18(14-22(23)26(28,29)30)34-25(36)33-17-6-9-20(10-7-17)37-21-5-1-3-16(13-21)24(35)32-19-4-2-12-31-15-19/h1-15H,(H,32,35)(H2,33,34,36)
InChIKeyNFZINQPVSSYWKG-UHFFFAOYSA-N
XLogP7.44
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.90
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide?
The IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide (CID 10311642) is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide is O=C(Nc1ccc(Oc2cccc(C(=O)Nc3cccnc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide?
The InChIKey is NFZINQPVSSYWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O3/c27-23-11-8-18(14-22(23)26(28,29)30)34-25(36)33-17-6-9-20(10-7-17)37-21-5-1-3-16(13-21)24(35)32-19-4-2-12-31-15-19/h1-15H,(H,32,35)(H2,33,34,36).
What are the key properties of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide?
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide has a molecular weight of 526.90 g/mol, XLogP of 7.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 10311642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).