N-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide

C27H20ClF3N4O3 — CID 169273486

IUPACN-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc(C(=O)NCc3ccccc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H20ClF3N4O3/c28-23-11-8-19(14-22(23)27(29,30)31)35-26(37)34-18-6-9-20(10-7-18)38-21-12-13-32-24(15-21)25(36)33-16-17-4-2-1-3-5-17/h1-15H,16H2,(H,33,36)(H2,34,35,37)
InChIKeyGLFYAORTHJIACO-UHFFFAOYSA-N
MW540.93 g/mol
LogP7.12
Rot. Bonds7

About N-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide

N-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 169273486) has the molecular formula C27H20ClF3N4O3 and a molecular weight of 540.93 g/mol. Its IUPAC name is N-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
PubChem CID169273486
Molecular FormulaC27H20ClF3N4O3
Molecular Weight540.93 g/mol
Exact Mass540.12
IUPAC NameN-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc(C(=O)NCc3ccccc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H20ClF3N4O3/c28-23-11-8-19(14-22(23)27(29,30)31)35-26(37)34-18-6-9-20(10-7-18)38-21-12-13-32-24(15-21)25(36)33-16-17-4-2-1-3-5-17/h1-15H,16H2,(H,33,36)(H2,34,35,37)
InChIKeyGLFYAORTHJIACO-UHFFFAOYSA-N
XLogP7.12
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of N-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide (CID 169273486) is N-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide is O=C(Nc1ccc(Oc2ccnc(C(=O)NCc3ccccc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
The InChIKey is GLFYAORTHJIACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O3/c28-23-11-8-19(14-22(23)27(29,30)31)35-26(37)34-18-6-9-20(10-7-18)38-21-12-13-32-24(15-21)25(36)33-16-17-4-2-1-3-5-17/h1-15H,16H2,(H,33,36)(H2,34,35,37).
What are the key properties of N-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
N-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 540.93 g/mol, XLogP of 7.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 169273486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).