1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole

C28H29Cl2FN6 — CID 146396627

IUPAC1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole
SMILESCC(C)c1cc(Cl)cc(CC(C)c2c(-n3cc(C4CC4)nn3)ccc(Cl)c2F)c1-n1cc(C2CC2)nn1
InChIInChI=1S/C28H29Cl2FN6/c1-15(2)21-12-20(29)11-19(28(21)37-14-24(33-35-37)18-6-7-18)10-16(3)26-25(9-8-22(30)27(26)31)36-13-23(32-34-36)17-4-5-17/h8-9,11-18H,4-7,10H2,1-3H3
InChIKeyNBLKXFYQBGPDFL-UHFFFAOYSA-N
MW539.49 g/mol
LogP7.52
Rot. Bonds8

About 1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole

1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole (PubChem CID 146396627) has the molecular formula C28H29Cl2FN6 and a molecular weight of 539.49 g/mol. Its IUPAC name is 1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole.

Molecular Properties

Compound Name1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole
PubChem CID146396627
Molecular FormulaC28H29Cl2FN6
Molecular Weight539.49 g/mol
Exact Mass538.18
IUPAC Name1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole
SMILESCC(C)c1cc(Cl)cc(CC(C)c2c(-n3cc(C4CC4)nn3)ccc(Cl)c2F)c1-n1cc(C2CC2)nn1
InChIInChI=1S/C28H29Cl2FN6/c1-15(2)21-12-20(29)11-19(28(21)37-14-24(33-35-37)18-6-7-18)10-16(3)26-25(9-8-22(30)27(26)31)36-13-23(32-34-36)17-4-5-17/h8-9,11-18H,4-7,10H2,1-3H3
InChIKeyNBLKXFYQBGPDFL-UHFFFAOYSA-N
XLogP7.52
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.49
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole?
The IUPAC name of 1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole (CID 146396627) is 1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole.
What is the SMILES notation for 1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole?
The canonical SMILES for 1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole is CC(C)c1cc(Cl)cc(CC(C)c2c(-n3cc(C4CC4)nn3)ccc(Cl)c2F)c1-n1cc(C2CC2)nn1.
What is the InChIKey of 1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole?
The InChIKey is NBLKXFYQBGPDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN6/c1-15(2)21-12-20(29)11-19(28(21)37-14-24(33-35-37)18-6-7-18)10-16(3)26-25(9-8-22(30)27(26)31)36-13-23(32-34-36)17-4-5-17/h8-9,11-18H,4-7,10H2,1-3H3.
What are the key properties of 1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole?
1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole has a molecular weight of 539.49 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[2-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]propyl]-6-propan-2-ylphenyl]-4-cyclopropyltriazole is sourced from PubChem (CID 146396627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).