(2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid

C88H86F5N3O12 — CID 158691343

IUPAC(2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid
SMILESC.CCCCC(C)(C)O[C@H](C(=O)O)c1c(C)cc2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C(F)(F)F)C(=O)O.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C(F)F)C(=O)O
InChIInChI=1S/C31H33NO4.C28H24F3NO4.C28H25F2NO4.CH4/c1-5-6-15-31(3,4)36-29(30(33)34)25-19(2)18-21-9-7-8-10-22(21)27(25)23-11-12-24-26-20(14-17-35-24)13-16-32-28(23)26;1-15-14-17-6-4-5-7-18(17)23(21(15)25(26(33)34)36-27(2,3)28(29,30)31)19-8-9-20-22-16(11-13-35-20)10-12-32-24(19)22;1-15-14-17-6-4-5-7-18(17)23(21(15)25(26(32)33)35-28(2,3)27(29)30)19-8-9-20-22-16(11-13-34-20)10-12-31-24(19)22;/h7-13,16,18,29H,5-6,14-15,17H2,1-4H3,(H,33,34);4-10,12,14,25H,11,13H2,1-3H3,(H,33,34);4-10,12,14,25,27H,11,13H2,1-3H3,(H,32,33);1H4/t29-;2*25-;/m000./s1
InChIKeyIGJRMIQTHUOEPC-SGZFQHFCSA-N
MW1472.65 g/mol
LogP21.31
Rot. Bonds19

About (2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid

(2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid (PubChem CID 158691343) has the molecular formula C88H86F5N3O12 and a molecular weight of 1472.65 g/mol. Its IUPAC name is (2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid.

Molecular Properties

Compound Name(2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid
PubChem CID158691343
Molecular FormulaC88H86F5N3O12
Molecular Weight1472.65 g/mol
Exact Mass1471.61
IUPAC Name(2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid
SMILESC.CCCCC(C)(C)O[C@H](C(=O)O)c1c(C)cc2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C(F)(F)F)C(=O)O.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C(F)F)C(=O)O
InChIInChI=1S/C31H33NO4.C28H24F3NO4.C28H25F2NO4.CH4/c1-5-6-15-31(3,4)36-29(30(33)34)25-19(2)18-21-9-7-8-10-22(21)27(25)23-11-12-24-26-20(14-17-35-24)13-16-32-28(23)26;1-15-14-17-6-4-5-7-18(17)23(21(15)25(26(33)34)36-27(2,3)28(29,30)31)19-8-9-20-22-16(11-13-35-20)10-12-32-24(19)22;1-15-14-17-6-4-5-7-18(17)23(21(15)25(26(32)33)35-28(2,3)27(29)30)19-8-9-20-22-16(11-13-34-20)10-12-31-24(19)22;/h7-13,16,18,29H,5-6,14-15,17H2,1-4H3,(H,33,34);4-10,12,14,25H,11,13H2,1-3H3,(H,33,34);4-10,12,14,25,27H,11,13H2,1-3H3,(H,32,33);1H4/t29-;2*25-;/m000./s1
InChIKeyIGJRMIQTHUOEPC-SGZFQHFCSA-N
XLogP21.31
TPSA205.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001472.65
LogP ≤ 521.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?
The IUPAC name of (2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid (CID 158691343) is (2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid.
What is the SMILES notation for (2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?
The canonical SMILES for (2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid is C.CCCCC(C)(C)O[C@H](C(=O)O)c1c(C)cc2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C(F)(F)F)C(=O)O.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?
The InChIKey is IGJRMIQTHUOEPC-SGZFQHFCSA-N. The full InChI is InChI=1S/C31H33NO4.C28H24F3NO4.C28H25F2NO4.CH4/c1-5-6-15-31(3,4)36-29(30(33)34)25-19(2)18-21-9-7-8-10-22(21)27(25)23-11-12-24-26-20(14-17-35-24)13-16-32-28(23)26;1-15-14-17-6-4-5-7-18(17)23(21(15)25(26(33)34)36-27(2,3)28(29,30)31)19-8-9-20-22-16(11-13-35-20)10-12-32-24(19)22;1-15-14-17-6-4-5-7-18(17)23(21(15)25(26(32)33)35-28(2,3)27(29)30)19-8-9-20-22-16(11-13-34-20)10-12-31-24(19)22;/h7-13,16,18,29H,5-6,14-15,17H2,1-4H3,(H,33,34);4-10,12,14,25H,11,13H2,1-3H3,(H,33,34);4-10,12,14,25,27H,11,13H2,1-3H3,(H,32,33);1H4/t29-;2*25-;/m000./s1.
What are the key properties of (2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?
(2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid has a molecular weight of 1472.65 g/mol, XLogP of 21.31, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;(2S)-2-(2-methylhexan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid is sourced from PubChem (CID 158691343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).