N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide

C21H16ClF3N2O2 — CID 58674601

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide
SMILESO=C(CCc1ccc(Oc2ccncc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H16ClF3N2O2/c22-19-7-4-15(13-18(19)21(23,24)25)27-20(28)8-3-14-1-5-16(6-2-14)29-17-9-11-26-12-10-17/h1-2,4-7,9-13H,3,8H2,(H,27,28)
InChIKeyMIXCZVJZGLTGEB-UHFFFAOYSA-N
MW420.82 g/mol
LogP6.12
Rot. Bonds6

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide (PubChem CID 58674601) has the molecular formula C21H16ClF3N2O2 and a molecular weight of 420.82 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide
PubChem CID58674601
Molecular FormulaC21H16ClF3N2O2
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide
SMILESO=C(CCc1ccc(Oc2ccncc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H16ClF3N2O2/c22-19-7-4-15(13-18(19)21(23,24)25)27-20(28)8-3-14-1-5-16(6-2-14)29-17-9-11-26-12-10-17/h1-2,4-7,9-13H,3,8H2,(H,27,28)
InChIKeyMIXCZVJZGLTGEB-UHFFFAOYSA-N
XLogP6.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide (CID 58674601) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide is O=C(CCc1ccc(Oc2ccncc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide?
The InChIKey is MIXCZVJZGLTGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2/c22-19-7-4-15(13-18(19)21(23,24)25)27-20(28)8-3-14-1-5-16(6-2-14)29-17-9-11-26-12-10-17/h1-2,4-7,9-13H,3,8H2,(H,27,28).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide has a molecular weight of 420.82 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)propanamide is sourced from PubChem (CID 58674601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).