N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

C22H21ClF3N3O3S — CID 55371704

IUPACN-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C22H21ClF3N3O3S/c23-17-6-5-13(22(24,25)26)9-12(17)10-14-11-27-21(33-14)28-18(30)7-8-29-19(31)15-3-1-2-4-16(15)20(29)32/h5-6,9,11,15-16H,1-4,7-8,10H2,(H,27,28,30)
InChIKeyVSTKRZMISFBCQX-UHFFFAOYSA-N
MW499.94 g/mol
LogP4.91
Rot. Bonds6

About N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 55371704) has the molecular formula C22H21ClF3N3O3S and a molecular weight of 499.94 g/mol. Its IUPAC name is N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID55371704
Molecular FormulaC22H21ClF3N3O3S
Molecular Weight499.94 g/mol
Exact Mass499.09
IUPAC NameN-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C22H21ClF3N3O3S/c23-17-6-5-13(22(24,25)26)9-12(17)10-14-11-27-21(33-14)28-18(30)7-8-29-19(31)15-3-1-2-4-16(15)20(29)32/h5-6,9,11,15-16H,1-4,7-8,10H2,(H,27,28,30)
InChIKeyVSTKRZMISFBCQX-UHFFFAOYSA-N
XLogP4.91
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.94
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 55371704) is N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1.
What is the InChIKey of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is VSTKRZMISFBCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3S/c23-17-6-5-13(22(24,25)26)9-12(17)10-14-11-27-21(33-14)28-18(30)7-8-29-19(31)15-3-1-2-4-16(15)20(29)32/h5-6,9,11,15-16H,1-4,7-8,10H2,(H,27,28,30).
What are the key properties of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 499.94 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 55371704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).