1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate

C27H31F3N4O3S — CID 67321703

IUPAC1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC([C@H]2SC=C(C(=O)OC3CCCc4ccccc43)N2C)CC1
InChIInChI=1S/C27H31F3N4O3S/c1-17-14-23(27(28,29)30)31-34(17)15-24(35)33-12-10-19(11-13-33)25-32(2)21(16-38-25)26(36)37-22-9-5-7-18-6-3-4-8-20(18)22/h3-4,6,8,14,16,19,22,25H,5,7,9-13,15H2,1-2H3/t22?,25-/m1/s1
InChIKeyYCDMMWJYKWHGCR-NRWPOFLRSA-N
MW548.63 g/mol
LogP4.92
Rot. Bonds5

About 1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate

1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate (PubChem CID 67321703) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate
PubChem CID67321703
Molecular FormulaC27H31F3N4O3S
Molecular Weight548.63 g/mol
Exact Mass548.21
IUPAC Name1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC([C@H]2SC=C(C(=O)OC3CCCc4ccccc43)N2C)CC1
InChIInChI=1S/C27H31F3N4O3S/c1-17-14-23(27(28,29)30)31-34(17)15-24(35)33-12-10-19(11-13-33)25-32(2)21(16-38-25)26(36)37-22-9-5-7-18-6-3-4-8-20(18)22/h3-4,6,8,14,16,19,22,25H,5,7,9-13,15H2,1-2H3/t22?,25-/m1/s1
InChIKeyYCDMMWJYKWHGCR-NRWPOFLRSA-N
XLogP4.92
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate?
The IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate (CID 67321703) is 1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate?
The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC([C@H]2SC=C(C(=O)OC3CCCc4ccccc43)N2C)CC1.
What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate?
The InChIKey is YCDMMWJYKWHGCR-NRWPOFLRSA-N. The full InChI is InChI=1S/C27H31F3N4O3S/c1-17-14-23(27(28,29)30)31-34(17)15-24(35)33-12-10-19(11-13-33)25-32(2)21(16-38-25)26(36)37-22-9-5-7-18-6-3-4-8-20(18)22/h3-4,6,8,14,16,19,22,25H,5,7,9-13,15H2,1-2H3/t22?,25-/m1/s1.
What are the key properties of 1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate?
1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate has a molecular weight of 548.63 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydronaphthalen-1-yl (2R)-3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67321703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).