2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one

C31H35ClF2N6OS — CID 166353817

IUPAC2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one
SMILESCC[C@H](c1ccccc1F)n1cc(CN2[C@H](C)CN(C(=O)C(C)(C)c3csc(-c4c(F)cccc4Cl)n3)C[C@@H]2C)nn1
InChIInChI=1S/C31H35ClF2N6OS/c1-6-26(22-10-7-8-12-24(22)33)40-17-21(36-37-40)16-39-19(2)14-38(15-20(39)3)30(41)31(4,5)27-18-42-29(35-27)28-23(32)11-9-13-25(28)34/h7-13,17-20,26H,6,14-16H2,1-5H3/t19-,20+,26-/m1/s1
InChIKeyIKJFVTMVTZMFIS-BVFVYWQFSA-N
MW613.18 g/mol
LogP6.73
Rot. Bonds8

About 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one

2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one (PubChem CID 166353817) 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-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one
PubChem CID166353817
Molecular FormulaC31H35ClF2N6OS
Molecular Weight613.18 g/mol
Exact Mass612.22
IUPAC Name2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one
SMILESCC[C@H](c1ccccc1F)n1cc(CN2[C@H](C)CN(C(=O)C(C)(C)c3csc(-c4c(F)cccc4Cl)n3)C[C@@H]2C)nn1
InChIInChI=1S/C31H35ClF2N6OS/c1-6-26(22-10-7-8-12-24(22)33)40-17-21(36-37-40)16-39-19(2)14-38(15-20(39)3)30(41)31(4,5)27-18-42-29(35-27)28-23(32)11-9-13-25(28)34/h7-13,17-20,26H,6,14-16H2,1-5H3/t19-,20+,26-/m1/s1
InChIKeyIKJFVTMVTZMFIS-BVFVYWQFSA-N
XLogP6.73
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.18
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-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-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one (CID 166353817) is 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one is CC[C@H](c1ccccc1F)n1cc(CN2[C@H](C)CN(C(=O)C(C)(C)c3csc(-c4c(F)cccc4Cl)n3)C[C@@H]2C)nn1.
What is the InChIKey of 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is IKJFVTMVTZMFIS-BVFVYWQFSA-N. The full InChI is InChI=1S/C31H35ClF2N6OS/c1-6-26(22-10-7-8-12-24(22)33)40-17-21(36-37-40)16-39-19(2)14-38(15-20(39)3)30(41)31(4,5)27-18-42-29(35-27)28-23(32)11-9-13-25(28)34/h7-13,17-20,26H,6,14-16H2,1-5H3/t19-,20+,26-/m1/s1.
What are the key properties of 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one?
2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 613.18 g/mol, XLogP of 6.73, 8 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-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 166353817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).