[(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone

C19H19F3N2O4S — CID 153321376

IUPAC[(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCc1cc(C(=O)N2CC[C@@]3(c4nccs4)OCO[C@H]3C2)ccc1OCC(F)(F)F
InChIInChI=1S/C19H19F3N2O4S/c1-12-8-13(2-3-14(12)26-10-19(20,21)22)16(25)24-6-4-18(17-23-5-7-29-17)15(9-24)27-11-28-18/h2-3,5,7-8,15H,4,6,9-11H2,1H3/t15-,18+/m0/s1
InChIKeyFCMUVXTYXJUILT-MAUKXSAKSA-N
MW428.43 g/mol
LogP3.51
Rot. Bonds4

About [(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone

[(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 153321376) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is [(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone
PubChem CID153321376
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name[(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCc1cc(C(=O)N2CC[C@@]3(c4nccs4)OCO[C@H]3C2)ccc1OCC(F)(F)F
InChIInChI=1S/C19H19F3N2O4S/c1-12-8-13(2-3-14(12)26-10-19(20,21)22)16(25)24-6-4-18(17-23-5-7-29-17)15(9-24)27-11-28-18/h2-3,5,7-8,15H,4,6,9-11H2,1H3/t15-,18+/m0/s1
InChIKeyFCMUVXTYXJUILT-MAUKXSAKSA-N
XLogP3.51
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone with MolForge

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Related Compounds

[(7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 121387313
[7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 121387587
[(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone
CID 138473960
[7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-fluoro-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387586
[7a-(3-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone
CID 121387573
[7a-(3-chloro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387674
[7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]methanone;molecular hydrogen
CID 161094301
[(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 138473956
[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387320
[(7aS)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387314
[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
CID 150991519
[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387293

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The IUPAC name of [(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 153321376) is [(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone.
What is the SMILES notation for [(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The canonical SMILES for [(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone is Cc1cc(C(=O)N2CC[C@@]3(c4nccs4)OCO[C@H]3C2)ccc1OCC(F)(F)F.
What is the InChIKey of [(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The InChIKey is FCMUVXTYXJUILT-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-12-8-13(2-3-14(12)26-10-19(20,21)22)16(25)24-6-4-18(17-23-5-7-29-17)15(9-24)27-11-28-18/h2-3,5,7-8,15H,4,6,9-11H2,1H3/t15-,18+/m0/s1.
What are the key properties of [(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone?
[(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 428.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 153321376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).