2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H33ClF3N5O3S — CID 123857733

IUPAC2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccnc(N4CCN(C(C)C(F)(F)F)CC4)n3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H33ClF3N5O3S/c1-17-16-22-26(24(19-6-8-20(32)9-7-19)23(17)25(28(41)42)43-30(3,4)5)44-27(37-22)21-10-11-36-29(38-21)40-14-12-39(13-15-40)18(2)31(33,34)35/h6-11,16,18,25H,12-15H2,1-5H3,(H,41,42)
InChIKeyCDTPGGRLFJJJMH-UHFFFAOYSA-N
MW648.15 g/mol
LogP7.40
Rot. Bonds7

About 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123857733) has the molecular formula C31H33ClF3N5O3S and a molecular weight of 648.15 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123857733
Molecular FormulaC31H33ClF3N5O3S
Molecular Weight648.15 g/mol
Exact Mass647.19
IUPAC Name2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccnc(N4CCN(C(C)C(F)(F)F)CC4)n3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H33ClF3N5O3S/c1-17-16-22-26(24(19-6-8-20(32)9-7-19)23(17)25(28(41)42)43-30(3,4)5)44-27(37-22)21-10-11-36-29(38-21)40-14-12-39(13-15-40)18(2)31(33,34)35/h6-11,16,18,25H,12-15H2,1-5H3,(H,41,42)
InChIKeyCDTPGGRLFJJJMH-UHFFFAOYSA-N
XLogP7.40
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.15
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]pyridin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 72195709
(S)-2-tert-butoxy-2-(7-(4-chlorophenyl)-5-methyl-2-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)benzo[d]thiazol-6-yl)acetic acid
CID 72196115
(S)-2-tert-butoxy-2-(7-(4-chlorophenyl)-5-methyl-2-(2-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)pyridin-4-yl)benzo[d]thiazol-6-yl)acetic acid
CID 86700244
(S)-ethyl 2-tert-butoxy-2-(7-(4-chlorophenyl)-5-methyl-2-(2-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)pyridin-4-yl)benzo[d]thiazol-6-yl)acetate
CID 86700245
(S)-ethyl 2-(tert-butoxy)-2-(2-(2-chloro-5-fluoropyridin-4-yl)-7-(4-chlorophenyl)-5-methylbenzo[d]thiazol-6-yl)acetate
CID 86700343
(S)-ethyl 2-(tert-butoxy)-2-(2-(2-chloro-5-(difluoromethyl)pyridin-4-yl)-7-(4-chlorophenyl)-5-methylbenzo[d]thiazol-6-yl)acetate
CID 86700347
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89859811
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89859812
2-[7-(4-Chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89860096
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89860178
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89860179
2-[2-(2-Chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89860233

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123857733) is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccnc(N4CCN(C(C)C(F)(F)F)CC4)n3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CDTPGGRLFJJJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N5O3S/c1-17-16-22-26(24(19-6-8-20(32)9-7-19)23(17)25(28(41)42)43-30(3,4)5)44-27(37-22)21-10-11-36-29(38-21)40-14-12-39(13-15-40)18(2)31(33,34)35/h6-11,16,18,25H,12-15H2,1-5H3,(H,41,42).
What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 648.15 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123857733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).