4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one

C30H26F3N3O3 — CID 121394618

IUPAC4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NCc4cccc(C(F)(F)F)c4)cc2C3)[nH]1
InChIInChI=1S/C30H26F3N3O3/c31-30(32,33)22-5-1-3-19(13-22)18-34-23-7-8-27-21(15-23)14-20-4-2-6-25(29(20)39-27)26-16-24(17-28(37)35-26)36-9-11-38-12-10-36/h1-8,13,15-17,34H,9-12,14,18H2,(H,35,37)
InChIKeyPPLOKMXQXWKBPG-UHFFFAOYSA-N
MW533.55 g/mol
LogP6.21
Rot. Bonds5

About 4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one

4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one (PubChem CID 121394618) has the molecular formula C30H26F3N3O3 and a molecular weight of 533.55 g/mol. Its IUPAC name is 4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one
PubChem CID121394618
Molecular FormulaC30H26F3N3O3
Molecular Weight533.55 g/mol
Exact Mass533.19
IUPAC Name4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NCc4cccc(C(F)(F)F)c4)cc2C3)[nH]1
InChIInChI=1S/C30H26F3N3O3/c31-30(32,33)22-5-1-3-19(13-22)18-34-23-7-8-27-21(15-23)14-20-4-2-6-25(29(20)39-27)26-16-24(17-28(37)35-26)36-9-11-38-12-10-36/h1-8,13,15-17,34H,9-12,14,18H2,(H,35,37)
InChIKeyPPLOKMXQXWKBPG-UHFFFAOYSA-N
XLogP6.21
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Acetamide, N-(4-(3-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)propoxy)phenyl)-
CID 55424
N-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]acetamide
CID 14407113
(R)-6-(4-Fluoro-3-methyl-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402903
(R)-1-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-6-(3-methyl-benzyloxymethyl)-piperazin-2-one
CID 44402907
(R)-6-(4-Fluoro-3-trifluoromethyl-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402912
(R)-6-(3,4-Difluoro-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402915
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(9H-xanthen-9-yl)butanamide
CID 13656423
(R)-6-(2-Fluoro-3-trifluoromethyl-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402904
(R)-1-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-6-(3-trifluoromethyl-benzyloxymethyl)-piperazin-2-one
CID 44402908
(R)-1-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-6-(2-trifluoromethyl-benzyloxymethyl)-piperazin-2-one
CID 44402913
(R)-6-(3,5-Difluoro-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402889
5-[2-(2,4-Difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one
CID 118116258

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one?
The IUPAC name of 4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one (CID 121394618) is 4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one is O=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NCc4cccc(C(F)(F)F)c4)cc2C3)[nH]1.
What is the InChIKey of 4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one?
The InChIKey is PPLOKMXQXWKBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O3/c31-30(32,33)22-5-1-3-19(13-22)18-34-23-7-8-27-21(15-23)14-20-4-2-6-25(29(20)39-27)26-16-24(17-28(37)35-26)36-9-11-38-12-10-36/h1-8,13,15-17,34H,9-12,14,18H2,(H,35,37).
What are the key properties of 4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one?
4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one has a molecular weight of 533.55 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-6-[7-[[3-(trifluoromethyl)phenyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 121394618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).