2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid

C25H23F3N2O3S — CID 10254929

IUPAC2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid
SMILESCc1ccc([C@H]2CCCN(C(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)C2)cc1C(=O)O
InChIInChI=1S/C25H23F3N2O3S/c1-14-5-6-17(12-20(14)24(32)33)18-4-3-11-30(13-18)23(31)21-15(2)29-22(34-21)16-7-9-19(10-8-16)25(26,27)28/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,32,33)/t18-/m0/s1
InChIKeyMSCPQIOJMWIYAF-SFHVURJKSA-N
MW488.53 g/mol
LogP6.16
Rot. Bonds4

About 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid

2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid (PubChem CID 10254929) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid
PubChem CID10254929
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid
SMILESCc1ccc([C@H]2CCCN(C(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)C2)cc1C(=O)O
InChIInChI=1S/C25H23F3N2O3S/c1-14-5-6-17(12-20(14)24(32)33)18-4-3-11-30(13-18)23(31)21-15(2)29-22(34-21)16-7-9-19(10-8-16)25(26,27)28/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,32,33)/t18-/m0/s1
InChIKeyMSCPQIOJMWIYAF-SFHVURJKSA-N
XLogP6.16
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid (CID 10254929) is 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid is Cc1ccc([C@H]2CCCN(C(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)C2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid?
The InChIKey is MSCPQIOJMWIYAF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c1-14-5-6-17(12-20(14)24(32)33)18-4-3-11-30(13-18)23(31)21-15(2)29-22(34-21)16-7-9-19(10-8-16)25(26,27)28/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,32,33)/t18-/m0/s1.
What are the key properties of 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid?
2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid has a molecular weight of 488.53 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 10254929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).