2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one

C31H35ClF2N6OS — CID 166344127

IUPAC2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1cc(F)ccc1[C@@H](C)n1cc(C(C)(C)N2CCN(C(=O)C(C)(C)c3csc(-c4c(F)cccc4Cl)n3)CC2)nn1
InChIInChI=1S/C31H35ClF2N6OS/c1-19-16-21(33)10-11-22(19)20(2)40-17-25(36-37-40)31(5,6)39-14-12-38(13-15-39)29(41)30(3,4)26-18-42-28(35-26)27-23(32)8-7-9-24(27)34/h7-11,16-18,20H,12-15H2,1-6H3/t20-/m1/s1
InChIKeyDYTZCGYCRJUDTA-HXUWFJFHSA-N
MW613.18 g/mol
LogP6.61
Rot. Bonds7

About 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one

2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 166344127) has the molecular formula C31H35ClF2N6OS and a molecular weight of 613.18 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID166344127
Molecular FormulaC31H35ClF2N6OS
Molecular Weight613.18 g/mol
Exact Mass612.22
IUPAC Name2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1cc(F)ccc1[C@@H](C)n1cc(C(C)(C)N2CCN(C(=O)C(C)(C)c3csc(-c4c(F)cccc4Cl)n3)CC2)nn1
InChIInChI=1S/C31H35ClF2N6OS/c1-19-16-21(33)10-11-22(19)20(2)40-17-25(36-37-40)31(5,6)39-14-12-38(13-15-39)29(41)30(3,4)26-18-42-28(35-26)27-23(32)8-7-9-24(27)34/h7-11,16-18,20H,12-15H2,1-6H3/t20-/m1/s1
InChIKeyDYTZCGYCRJUDTA-HXUWFJFHSA-N
XLogP6.61
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.18
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one (CID 166344127) is 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one is Cc1cc(F)ccc1[C@@H](C)n1cc(C(C)(C)N2CCN(C(=O)C(C)(C)c3csc(-c4c(F)cccc4Cl)n3)CC2)nn1.
What is the InChIKey of 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is DYTZCGYCRJUDTA-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H35ClF2N6OS/c1-19-16-21(33)10-11-22(19)20(2)40-17-25(36-37-40)31(5,6)39-14-12-38(13-15-39)29(41)30(3,4)26-18-42-28(35-26)27-23(32)8-7-9-24(27)34/h7-11,16-18,20H,12-15H2,1-6H3/t20-/m1/s1.
What are the key properties of 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one?
2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 613.18 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 166344127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).