5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione

C60H49Cl2F6N7O8 — CID 158577400

IUPAC5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione
SMILESCOc1cc(Cc2cc(Cl)cn(C(CCO)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1.COc1cc(Cc2cc(Cl)cn(C(CCON3C(=O)c4ccccc4C3=O)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C34H26ClF3N4O5.C26H23ClF3N3O3/c1-19-16-40(18-39-19)29-8-7-20(12-30(29)46-2)11-22-13-23(35)17-41(32(22)43)28(21-14-26(36)31(38)27(37)15-21)9-10-47-42-33(44)24-5-3-4-6-25(24)34(42)45;1-15-12-32(14-31-15)23-4-3-16(8-24(23)36-2)7-18-9-19(27)13-33(26(18)35)22(5-6-34)17-10-20(28)25(30)21(29)11-17/h3-8,12-18,28H,9-11H2,1-2H3;3-4,8-14,22,34H,5-7H2,1-2H3
InChIKeyHSVFPCZVGRTDIH-UHFFFAOYSA-N
MW1180.99 g/mol
LogP11.20
Rot. Bonds18

About 5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione

5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione (PubChem CID 158577400) has the molecular formula C60H49Cl2F6N7O8 and a molecular weight of 1180.99 g/mol. Its IUPAC name is 5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione
PubChem CID158577400
Molecular FormulaC60H49Cl2F6N7O8
Molecular Weight1180.99 g/mol
Exact Mass1179.29
IUPAC Name5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione
SMILESCOc1cc(Cc2cc(Cl)cn(C(CCO)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1.COc1cc(Cc2cc(Cl)cn(C(CCON3C(=O)c4ccccc4C3=O)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C34H26ClF3N4O5.C26H23ClF3N3O3/c1-19-16-40(18-39-19)29-8-7-20(12-30(29)46-2)11-22-13-23(35)17-41(32(22)43)28(21-14-26(36)31(38)27(37)15-21)9-10-47-42-33(44)24-5-3-4-6-25(24)34(42)45;1-15-12-32(14-31-15)23-4-3-16(8-24(23)36-2)7-18-9-19(27)13-33(26(18)35)22(5-6-34)17-10-20(28)25(30)21(29)11-17/h3-8,12-18,28H,9-11H2,1-2H3;3-4,8-14,22,34H,5-7H2,1-2H3
InChIKeyHSVFPCZVGRTDIH-UHFFFAOYSA-N
XLogP11.20
TPSA164.94 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.99
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione
CID 161044372
5-chloro-1-[(1R)-1-(2-fluoro-4-methylphenyl)-2-hydroxyethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
CID 160678101
5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
CID 58110805
1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one
CID 143815636
[2-(4-fluorophenyl)phenyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
CID 166069593
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
CID 42635283
5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
CID 70271783
6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70269866
2-[(4-chlorophenyl)methyl]-4-methoxy-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1,3,5-triazine
CID 161459860
5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
CID 25224796
5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70270658
4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-methylpyrimidine
CID 146993141

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione?
The IUPAC name of 5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione (CID 158577400) is 5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione.
What is the SMILES notation for 5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione?
The canonical SMILES for 5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione is COc1cc(Cc2cc(Cl)cn(C(CCO)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1.COc1cc(Cc2cc(Cl)cn(C(CCON3C(=O)c4ccccc4C3=O)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione?
The InChIKey is HSVFPCZVGRTDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClF3N4O5.C26H23ClF3N3O3/c1-19-16-40(18-39-19)29-8-7-20(12-30(29)46-2)11-22-13-23(35)17-41(32(22)43)28(21-14-26(36)31(38)27(37)15-21)9-10-47-42-33(44)24-5-3-4-6-25(24)34(42)45;1-15-12-32(14-31-15)23-4-3-16(8-24(23)36-2)7-18-9-19(27)13-33(26(18)35)22(5-6-34)17-10-20(28)25(30)21(29)11-17/h3-8,12-18,28H,9-11H2,1-2H3;3-4,8-14,22,34H,5-7H2,1-2H3.
What are the key properties of 5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione?
5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione has a molecular weight of 1180.99 g/mol, XLogP of 11.20, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione is sourced from PubChem (CID 158577400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).