4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide

C22H22F3N5O2S — CID 89052977

IUPAC4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
SMILESO=C(Nc1nc(C(F)(F)F)cs1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C22H22F3N5O2S/c23-22(24,25)19-11-33-20(27-19)28-21(32)29-7-5-13(6-8-29)18(31)9-16-14-3-1-2-4-15(14)17-10-26-12-30(16)17/h1-4,10-13,16,18,31H,5-9H2,(H,27,28,32)
InChIKeySPIMSDIXAKFICR-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.62
Rot. Bonds4

About 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide

4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide (PubChem CID 89052977) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
PubChem CID89052977
Molecular FormulaC22H22F3N5O2S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC Name4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
SMILESO=C(Nc1nc(C(F)(F)F)cs1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C22H22F3N5O2S/c23-22(24,25)19-11-33-20(27-19)28-21(32)29-7-5-13(6-8-29)18(31)9-16-14-3-1-2-4-15(14)17-10-26-12-30(16)17/h1-4,10-13,16,18,31H,5-9H2,(H,27,28,32)
InChIKeySPIMSDIXAKFICR-UHFFFAOYSA-N
XLogP4.62
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide (CID 89052977) is 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide is O=C(Nc1nc(C(F)(F)F)cs1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1.
What is the InChIKey of 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The InChIKey is SPIMSDIXAKFICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c23-22(24,25)19-11-33-20(27-19)28-21(32)29-7-5-13(6-8-29)18(31)9-16-14-3-1-2-4-15(14)17-10-26-12-30(16)17/h1-4,10-13,16,18,31H,5-9H2,(H,27,28,32).
What are the key properties of 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide?
4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 89052977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).