[(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone

C22H22F3NO5 — CID 178008375

IUPAC[(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone
SMILESC[C@H]1O[C@H](C(=O)c2ccccc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)OC12
InChIInChI=1S/C22H22F3NO5/c1-12-17-20(31-21(2,3)30-17)19(18(28-12)16(27)13-8-5-4-6-9-13)29-15-11-7-10-14(26-15)22(23,24)25/h4-12,17-20H,1-3H3/t12-,17?,18-,19+,20+/m1/s1
InChIKeyYIXAOUMVXSCCRA-ZYNDEEBMSA-N
MW437.41 g/mol
LogP4.04
Rot. Bonds4

About [(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone

[(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone (PubChem CID 178008375) has the molecular formula C22H22F3NO5 and a molecular weight of 437.41 g/mol. Its IUPAC name is [(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone
PubChem CID178008375
Molecular FormulaC22H22F3NO5
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC Name[(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone
SMILESC[C@H]1O[C@H](C(=O)c2ccccc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)OC12
InChIInChI=1S/C22H22F3NO5/c1-12-17-20(31-21(2,3)30-17)19(18(28-12)16(27)13-8-5-4-6-9-13)29-15-11-7-10-14(26-15)22(23,24)25/h4-12,17-20H,1-3H3/t12-,17?,18-,19+,20+/m1/s1
InChIKeyYIXAOUMVXSCCRA-ZYNDEEBMSA-N
XLogP4.04
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Picoxystrobin metabolite 13
CID 139595124
Ethyl 3-(4-fluorophenyl)-3-oxo-2-{[6-(1,1,2,2-tetrafluoroethoxy)pyridin-2-yl]methyl}propanoate
CID 22262308
Propan-2-yl 2-[3-[2-[6-(3-fluorophenyl)-2-pyridinyl]-2-oxoethyl]phenoxy]acetate
CID 59637659
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)methanone
CID 89822495
(2,2-Dimethyl-1,3-dioxolan-4-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone
CID 117857424
(S)-1-(2-(4-(6-(2,2-dimethyl-1,3-dioxolan-4-yl)pyridin-2-yl)phenoxy)-5-fluorophenyl)-2,2,2-trifluoroethan-1-one
CID 118690972
1-[2-[4-[6-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone
CID 118690973
1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone
CID 118857252
1-[2-[4-[6-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone
CID 122691301
dimethyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,5-dicarboxylate
CID 171556570
5-[(3aS,4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-phenyl-1,2-oxazole
CID 171556861
1-[(3aS,4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethanone
CID 171556887

Frequently Asked Questions

What is the IUPAC name of [(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone?
The IUPAC name of [(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone (CID 178008375) is [(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone.
What is the SMILES notation for [(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone?
The canonical SMILES for [(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone is C[C@H]1O[C@H](C(=O)c2ccccc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)OC12.
What is the InChIKey of [(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone?
The InChIKey is YIXAOUMVXSCCRA-ZYNDEEBMSA-N. The full InChI is InChI=1S/C22H22F3NO5/c1-12-17-20(31-21(2,3)30-17)19(18(28-12)16(27)13-8-5-4-6-9-13)29-15-11-7-10-14(26-15)22(23,24)25/h4-12,17-20H,1-3H3/t12-,17?,18-,19+,20+/m1/s1.
What are the key properties of [(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone?
[(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone has a molecular weight of 437.41 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone is sourced from PubChem (CID 178008375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).