2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide

C36H35F3N4O3S — CID 59210165

IUPAC2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide
SMILESCc1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C36H35F3N4O3S/c1-23-7-2-3-9-28(23)32(44)40-21-27-8-6-18-43(27)35(46)31-22-47-33(41-31)25-16-19-42(20-17-25)34(45)30-11-5-4-10-29(30)24-12-14-26(15-13-24)36(37,38)39/h2-5,7,9-15,22,25,27H,6,8,16-21H2,1H3,(H,40,44)/t27-/m0/s1
InChIKeyLEIVYDCYGHVVCP-MHZLTWQESA-N
MW660.76 g/mol
LogP7.19
Rot. Bonds7

About 2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide

2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide (PubChem CID 59210165) has the molecular formula C36H35F3N4O3S and a molecular weight of 660.76 g/mol. Its IUPAC name is 2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide
PubChem CID59210165
Molecular FormulaC36H35F3N4O3S
Molecular Weight660.76 g/mol
Exact Mass660.24
IUPAC Name2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide
SMILESCc1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C36H35F3N4O3S/c1-23-7-2-3-9-28(23)32(44)40-21-27-8-6-18-43(27)35(46)31-22-47-33(41-31)25-16-19-42(20-17-25)34(45)30-11-5-4-10-29(30)24-12-14-26(15-13-24)36(37,38)39/h2-5,7,9-15,22,25,27H,6,8,16-21H2,1H3,(H,40,44)/t27-/m0/s1
InChIKeyLEIVYDCYGHVVCP-MHZLTWQESA-N
XLogP7.19
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.76
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide (CID 59210165) is 2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide is Cc1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is LEIVYDCYGHVVCP-MHZLTWQESA-N. The full InChI is InChI=1S/C36H35F3N4O3S/c1-23-7-2-3-9-28(23)32(44)40-21-27-8-6-18-43(27)35(46)31-22-47-33(41-31)25-16-19-42(20-17-25)34(45)30-11-5-4-10-29(30)24-12-14-26(15-13-24)36(37,38)39/h2-5,7,9-15,22,25,27H,6,8,16-21H2,1H3,(H,40,44)/t27-/m0/s1.
What are the key properties of 2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide?
2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 660.76 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(2S)-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 59210165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).