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

C21H19ClF3NO5 — CID 171557331

IUPAC[(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(F)(F)F)n1)CO[C@@H]2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF3NO5/c1-20(2)30-17-13(29-15-5-3-4-14(26-15)21(23,24)25)10-28-18(19(17)31-20)16(27)11-6-8-12(22)9-7-11/h3-9,13,17-19H,10H2,1-2H3/t13-,17+,18+,19+/m0/s1
InChIKeyCNWILESZFDKYJB-JGNHQEBTSA-N
MW457.83 g/mol
LogP4.30
Rot. Bonds4

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

[(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone (PubChem CID 171557331) has the molecular formula C21H19ClF3NO5 and a molecular weight of 457.83 g/mol. Its IUPAC name is [(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone
PubChem CID171557331
Molecular FormulaC21H19ClF3NO5
Molecular Weight457.83 g/mol
Exact Mass457.09
IUPAC Name[(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(F)(F)F)n1)CO[C@@H]2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF3NO5/c1-20(2)30-17-13(29-15-5-3-4-14(26-15)21(23,24)25)10-28-18(19(17)31-20)16(27)11-6-8-12(22)9-7-11/h3-9,13,17-19H,10H2,1-2H3/t13-,17+,18+,19+/m0/s1
InChIKeyCNWILESZFDKYJB-JGNHQEBTSA-N
XLogP4.30
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.83
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
(2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one
CID 171557327
(4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone
CID 171557600
4-[(3aS,4R,6R,7S,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]tricyclo[5.2.1.02,6]dec-4-en-3-one
CID 171558444
(4-Chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 177015303
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]-phenylmethanone
CID 177775648
[(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]-phenylmethanone
CID 177775867
[(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
2-(4-chlorophenacyl)oxy-4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 139066762

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone (CID 171557331) is [(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(F)(F)F)n1)CO[C@@H]2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone?
The InChIKey is CNWILESZFDKYJB-JGNHQEBTSA-N. The full InChI is InChI=1S/C21H19ClF3NO5/c1-20(2)30-17-13(29-15-5-3-4-14(26-15)21(23,24)25)10-28-18(19(17)31-20)16(27)11-6-8-12(22)9-7-11/h3-9,13,17-19H,10H2,1-2H3/t13-,17+,18+,19+/m0/s1.
What are the key properties of [(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone?
[(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone has a molecular weight of 457.83 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 171557331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).