[(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone

C26H29F5N2O5 — CID 147574840

IUPAC[(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@]3(c4cccc(C(F)(F)F)n4)OCOC3C2)ccc1OCC(CCF)CCF
InChIInChI=1S/C26H29F5N2O5/c1-35-20-13-18(5-6-19(20)36-15-17(7-10-27)8-11-28)24(34)33-12-9-25(23(14-33)37-16-38-25)21-3-2-4-22(32-21)26(29,30)31/h2-6,13,17,23H,7-12,14-16H2,1H3/t23?,25-/m1/s1
InChIKeyFVGMTCMGNDGKEB-XSWBTSGESA-N
MW544.52 g/mol
LogP4.94
Rot. Bonds10

About [(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone

[(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone (PubChem CID 147574840) has the molecular formula C26H29F5N2O5 and a molecular weight of 544.52 g/mol. Its IUPAC name is [(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone.

Molecular Properties

Compound Name[(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone
PubChem CID147574840
Molecular FormulaC26H29F5N2O5
Molecular Weight544.52 g/mol
Exact Mass544.20
IUPAC Name[(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@]3(c4cccc(C(F)(F)F)n4)OCOC3C2)ccc1OCC(CCF)CCF
InChIInChI=1S/C26H29F5N2O5/c1-35-20-13-18(5-6-19(20)36-15-17(7-10-27)8-11-28)24(34)33-12-9-25(23(14-33)37-16-38-25)21-3-2-4-22(32-21)26(29,30)31/h2-6,13,17,23H,7-12,14-16H2,1H3/t23?,25-/m1/s1
InChIKeyFVGMTCMGNDGKEB-XSWBTSGESA-N
XLogP4.94
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone?
The IUPAC name of [(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone (CID 147574840) is [(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone.
What is the SMILES notation for [(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone?
The canonical SMILES for [(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone is COc1cc(C(=O)N2CC[C@]3(c4cccc(C(F)(F)F)n4)OCOC3C2)ccc1OCC(CCF)CCF.
What is the InChIKey of [(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone?
The InChIKey is FVGMTCMGNDGKEB-XSWBTSGESA-N. The full InChI is InChI=1S/C26H29F5N2O5/c1-35-20-13-18(5-6-19(20)36-15-17(7-10-27)8-11-28)24(34)33-12-9-25(23(14-33)37-16-38-25)21-3-2-4-22(32-21)26(29,30)31/h2-6,13,17,23H,7-12,14-16H2,1H3/t23?,25-/m1/s1.
What are the key properties of [(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone?
[(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone has a molecular weight of 544.52 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone is sourced from PubChem (CID 147574840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).