[2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone

C28H24Cl2F3N3O3 — CID 89267834

IUPAC[2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3C3=CC=CCC3Cl)cc2)cc1Cl)N1CCOCC1
InChIInChI=1S/C28H24Cl2F3N3O3/c29-23-3-1-2-4-25(23)36-20(16-26(34-36)28(31,32)33)17-39-21-8-5-18(6-9-21)19-7-10-22(24(30)15-19)27(37)35-11-13-38-14-12-35/h1-2,4-10,15-16,23H,3,11-14,17H2
InChIKeyZPEAVHQZLURGOK-UHFFFAOYSA-N
MW578.42 g/mol
LogP6.68
Rot. Bonds6

About [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone

[2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 89267834) has the molecular formula C28H24Cl2F3N3O3 and a molecular weight of 578.42 g/mol. Its IUPAC name is [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone
PubChem CID89267834
Molecular FormulaC28H24Cl2F3N3O3
Molecular Weight578.42 g/mol
Exact Mass577.11
IUPAC Name[2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3C3=CC=CCC3Cl)cc2)cc1Cl)N1CCOCC1
InChIInChI=1S/C28H24Cl2F3N3O3/c29-23-3-1-2-4-25(23)36-20(16-26(34-36)28(31,32)33)17-39-21-8-5-18(6-9-21)19-7-10-22(24(30)15-19)27(37)35-11-13-38-14-12-35/h1-2,4-10,15-16,23H,3,11-14,17H2
InChIKeyZPEAVHQZLURGOK-UHFFFAOYSA-N
XLogP6.68
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.42
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone (CID 89267834) is [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3C3=CC=CCC3Cl)cc2)cc1Cl)N1CCOCC1.
What is the InChIKey of [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is ZPEAVHQZLURGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F3N3O3/c29-23-3-1-2-4-25(23)36-20(16-26(34-36)28(31,32)33)17-39-21-8-5-18(6-9-21)19-7-10-22(24(30)15-19)27(37)35-11-13-38-14-12-35/h1-2,4-10,15-16,23H,3,11-14,17H2.
What are the key properties of [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone?
[2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 578.42 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 89267834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).