N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H27F3N4O3S — CID 67309367

IUPACN-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCC(c1cc2ccccc2[nH]1)N(C)C(=O)c1csc(C2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)n1
InChIInChI=1S/C28H27F3N4O3S/c1-17(22-15-19-7-3-5-9-21(19)32-22)34(2)27(37)23-16-39-25(33-23)18-11-13-35(14-12-18)26(36)20-8-4-6-10-24(20)38-28(29,30)31/h3-10,15-18,32H,11-14H2,1-2H3
InChIKeyQHOVMOJRRBPVCE-UHFFFAOYSA-N
MW556.61 g/mol
LogP6.38
Rot. Bonds6

About N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 67309367) has the molecular formula C28H27F3N4O3S and a molecular weight of 556.61 g/mol. Its IUPAC name is N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID67309367
Molecular FormulaC28H27F3N4O3S
Molecular Weight556.61 g/mol
Exact Mass556.18
IUPAC NameN-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCC(c1cc2ccccc2[nH]1)N(C)C(=O)c1csc(C2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)n1
InChIInChI=1S/C28H27F3N4O3S/c1-17(22-15-19-7-3-5-9-21(19)32-22)34(2)27(37)23-16-39-25(33-23)18-11-13-35(14-12-18)26(36)20-8-4-6-10-24(20)38-28(29,30)31/h3-10,15-18,32H,11-14H2,1-2H3
InChIKeyQHOVMOJRRBPVCE-UHFFFAOYSA-N
XLogP6.38
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 67309367) is N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is CC(c1cc2ccccc2[nH]1)N(C)C(=O)c1csc(C2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)n1.
What is the InChIKey of N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is QHOVMOJRRBPVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3S/c1-17(22-15-19-7-3-5-9-21(19)32-22)34(2)27(37)23-16-39-25(33-23)18-11-13-35(14-12-18)26(36)20-8-4-6-10-24(20)38-28(29,30)31/h3-10,15-18,32H,11-14H2,1-2H3.
What are the key properties of N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 556.61 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67309367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).