cyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate

C29H29F4NO5 — CID 144688778

IUPACcyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate
SMILESC1CC1.COC(=O)C(C)Cc1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)nc1C(F)(F)F)CO2
InChIInChI=1S/C26H23F4NO5.C3H6/c1-14(25(32)34-3)10-15-4-9-21-22(11-15)36-23(13-35-21)17-6-8-20(31-24(17)26(28,29)30)18-12-16(33-2)5-7-19(18)27;1-2-3-1/h4-9,11-12,14,23H,10,13H2,1-3H3;1-3H2
InChIKeyGAJCOTCUNQLPEQ-UHFFFAOYSA-N
MW547.55 g/mol
LogP6.95
Rot. Bonds6

About cyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate

cyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate (PubChem CID 144688778) has the molecular formula C29H29F4NO5 and a molecular weight of 547.55 g/mol. Its IUPAC name is cyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate.

Molecular Properties

Compound Namecyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate
PubChem CID144688778
Molecular FormulaC29H29F4NO5
Molecular Weight547.55 g/mol
Exact Mass547.20
IUPAC Namecyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate
SMILESC1CC1.COC(=O)C(C)Cc1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)nc1C(F)(F)F)CO2
InChIInChI=1S/C26H23F4NO5.C3H6/c1-14(25(32)34-3)10-15-4-9-21-22(11-15)36-23(13-35-21)17-6-8-20(31-24(17)26(28,29)30)18-12-16(33-2)5-7-19(18)27;1-2-3-1/h4-9,11-12,14,23H,10,13H2,1-3H3;1-3H2
InChIKeyGAJCOTCUNQLPEQ-UHFFFAOYSA-N
XLogP6.95
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.55
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate
CID 144688834
cyclopropane;methyl 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate
CID 145377850
methyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate
CID 118638073
cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate
CID 145011404
cyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 142371128
(5S)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol
CID 118144981
methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
CID 159670756
methyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 145014309
methyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate
CID 97312116
methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 146612331
methyl (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 145014344
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]cyclohexanecarboxamide
CID 46286311

Frequently Asked Questions

What is the IUPAC name of cyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate?
The IUPAC name of cyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate (CID 144688778) is cyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate.
What is the SMILES notation for cyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate?
The canonical SMILES for cyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate is C1CC1.COC(=O)C(C)Cc1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)nc1C(F)(F)F)CO2.
What is the InChIKey of cyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate?
The InChIKey is GAJCOTCUNQLPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO5.C3H6/c1-14(25(32)34-3)10-15-4-9-21-22(11-15)36-23(13-35-21)17-6-8-20(31-24(17)26(28,29)30)18-12-16(33-2)5-7-19(18)27;1-2-3-1/h4-9,11-12,14,23H,10,13H2,1-3H3;1-3H2.
What are the key properties of cyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate?
cyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate has a molecular weight of 547.55 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate is sourced from PubChem (CID 144688778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).