1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole

C37H35Cl3F4N8 — CID 134535121

IUPAC1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole
SMILESCc1cn(-c2c(CC(C)c3c(F)c(Cl)cc(CC(C)c4cc(Cl)ccc4-n4cc(C(F)(F)F)cn4)c3-n3cc(C)nn3)cc(Cl)cc2C(C)C)nn1
InChIInChI=1S/C37H35Cl3F4N8/c1-19(2)29-14-28(39)11-24(35(29)51-16-22(5)46-48-51)10-21(4)33-34(41)31(40)12-25(36(33)52-17-23(6)47-49-52)9-20(3)30-13-27(38)7-8-32(30)50-18-26(15-45-50)37(42,43)44/h7-8,11-21H,9-10H2,1-6H3
InChIKeyZKBOHOXQOJFCSC-UHFFFAOYSA-N
MW774.09 g/mol
LogP10.58
Rot. Bonds10

About 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole

1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole (PubChem CID 134535121) has the molecular formula C37H35Cl3F4N8 and a molecular weight of 774.09 g/mol. Its IUPAC name is 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole.

Molecular Properties

Compound Name1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole
PubChem CID134535121
Molecular FormulaC37H35Cl3F4N8
Molecular Weight774.09 g/mol
Exact Mass772.20
IUPAC Name1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole
SMILESCc1cn(-c2c(CC(C)c3c(F)c(Cl)cc(CC(C)c4cc(Cl)ccc4-n4cc(C(F)(F)F)cn4)c3-n3cc(C)nn3)cc(Cl)cc2C(C)C)nn1
InChIInChI=1S/C37H35Cl3F4N8/c1-19(2)29-14-28(39)11-24(35(29)51-16-22(5)46-48-51)10-21(4)33-34(41)31(40)12-25(36(33)52-17-23(6)47-49-52)9-20(3)30-13-27(38)7-8-32(30)50-18-26(15-45-50)37(42,43)44/h7-8,11-21H,9-10H2,1-6H3
InChIKeyZKBOHOXQOJFCSC-UHFFFAOYSA-N
XLogP10.58
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.09
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole?
The IUPAC name of 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole (CID 134535121) is 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole.
What is the SMILES notation for 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole?
The canonical SMILES for 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole is Cc1cn(-c2c(CC(C)c3c(F)c(Cl)cc(CC(C)c4cc(Cl)ccc4-n4cc(C(F)(F)F)cn4)c3-n3cc(C)nn3)cc(Cl)cc2C(C)C)nn1.
What is the InChIKey of 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole?
The InChIKey is ZKBOHOXQOJFCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35Cl3F4N8/c1-19(2)29-14-28(39)11-24(35(29)51-16-22(5)46-48-51)10-21(4)33-34(41)31(40)12-25(36(33)52-17-23(6)47-49-52)9-20(3)30-13-27(38)7-8-32(30)50-18-26(15-45-50)37(42,43)44/h7-8,11-21H,9-10H2,1-6H3.
What are the key properties of 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole?
1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole has a molecular weight of 774.09 g/mol, XLogP of 10.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole is sourced from PubChem (CID 134535121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).