3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone

C35H37F3N6O5S — CID 118955525

IUPAC3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
SMILESCN(C(=O)c1ccc(C(=O)O)cc1C(N)=O)[C@@H]1CCCc2ccccc21.Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C20H20N2O4.C15H17F3N4OS/c1-22(17-8-4-6-12-5-2-3-7-14(12)17)19(24)15-10-9-13(20(25)26)11-16(15)18(21)23;1-10-8-12(15(16,17)18)20-22(10)9-13(23)21-5-2-11(3-6-21)14-19-4-7-24-14/h2-3,5,7,9-11,17H,4,6,8H2,1H3,(H2,21,23)(H,25,26);4,7-8,11H,2-3,5-6,9H2,1H3/t17-;/m1./s1
InChIKeyMUZIPDQWSMGBSR-UNTBIKODSA-N
MW710.78 g/mol
LogP5.71
Rot. Bonds7

About 3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone

3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 118955525) has the molecular formula C35H37F3N6O5S and a molecular weight of 710.78 g/mol. Its IUPAC name is 3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
PubChem CID118955525
Molecular FormulaC35H37F3N6O5S
Molecular Weight710.78 g/mol
Exact Mass710.25
IUPAC Name3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
SMILESCN(C(=O)c1ccc(C(=O)O)cc1C(N)=O)[C@@H]1CCCc2ccccc21.Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C20H20N2O4.C15H17F3N4OS/c1-22(17-8-4-6-12-5-2-3-7-14(12)17)19(24)15-10-9-13(20(25)26)11-16(15)18(21)23;1-10-8-12(15(16,17)18)20-22(10)9-13(23)21-5-2-11(3-6-21)14-19-4-7-24-14/h2-3,5,7,9-11,17H,4,6,8H2,1H3,(H2,21,23)(H,25,26);4,7-8,11H,2-3,5-6,9H2,1H3/t17-;/m1./s1
InChIKeyMUZIPDQWSMGBSR-UNTBIKODSA-N
XLogP5.71
TPSA151.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.78
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-5-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-thiazole-3-carboxamide
CID 142709166
2-[1-[2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazole-4-carboxamide
CID 69118344
N-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-6-carboxamide
CID 66973360
2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylic acid;1,2,3,4-tetrahydronaphthalen-1-amine
CID 171923658
N-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 66796336
N-methyl-N-(2-methyl-2,3-dihydro-1H-inden-1-yl)-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 66795913
N-methyl-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2-piperidin-4-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-4-carboxamide
CID 118364921
5-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide
CID 71243890
N-methyl-2-[1-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-4-carboxamide
CID 129137783
4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 130237892
3-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-1,3-thiazole-4-carboxamide
CID 66622073
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 68746360

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone (CID 118955525) is 3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone is CN(C(=O)c1ccc(C(=O)O)cc1C(N)=O)[C@@H]1CCCc2ccccc21.Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nccs2)CC1.
What is the InChIKey of 3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is MUZIPDQWSMGBSR-UNTBIKODSA-N. The full InChI is InChI=1S/C20H20N2O4.C15H17F3N4OS/c1-22(17-8-4-6-12-5-2-3-7-14(12)17)19(24)15-10-9-13(20(25)26)11-16(15)18(21)23;1-10-8-12(15(16,17)18)20-22(10)9-13(23)21-5-2-11(3-6-21)14-19-4-7-24-14/h2-3,5,7,9-11,17H,4,6,8H2,1H3,(H2,21,23)(H,25,26);4,7-8,11H,2-3,5-6,9H2,1H3/t17-;/m1./s1.
What are the key properties of 3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 710.78 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzoic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 118955525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).