2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid

C31H29F3N4O5 — CID 146670964

IUPAC2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid
SMILESCc1c2ccc3c1nnn3CCCOCc1ccc(c(OC(F)(F)F)c1)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O
InChIInChI=1S/C31H29F3N4O5/c1-18-23-7-8-26-29(18)35-36-38(26)10-2-12-42-17-19-3-6-24(27(13-19)43-31(32,33)34)30(41)37-11-9-20-4-5-21(14-22(20)16-37)25(23)15-28(39)40/h3-8,13-14,25H,2,9-12,15-17H2,1H3,(H,39,40)
InChIKeyWCOIZFZXZBJKTQ-UHFFFAOYSA-N
MW594.59 g/mol
LogP5.36
Rot. Bonds3

About 2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid

2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid (PubChem CID 146670964) has the molecular formula C31H29F3N4O5 and a molecular weight of 594.59 g/mol. Its IUPAC name is 2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid
PubChem CID146670964
Molecular FormulaC31H29F3N4O5
Molecular Weight594.59 g/mol
Exact Mass594.21
IUPAC Name2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid
SMILESCc1c2ccc3c1nnn3CCCOCc1ccc(c(OC(F)(F)F)c1)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O
InChIInChI=1S/C31H29F3N4O5/c1-18-23-7-8-26-29(18)35-36-38(26)10-2-12-42-17-19-3-6-24(27(13-19)43-31(32,33)34)30(41)37-11-9-20-4-5-21(14-22(20)16-37)25(23)15-28(39)40/h3-8,13-14,25H,2,9-12,15-17H2,1H3,(H,39,40)
InChIKeyWCOIZFZXZBJKTQ-UHFFFAOYSA-N
XLogP5.36
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid?
The IUPAC name of 2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid (CID 146670964) is 2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid.
What is the SMILES notation for 2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid?
The canonical SMILES for 2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid is Cc1c2ccc3c1nnn3CCCOCc1ccc(c(OC(F)(F)F)c1)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O.
What is the InChIKey of 2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid?
The InChIKey is WCOIZFZXZBJKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O5/c1-18-23-7-8-26-29(18)35-36-38(26)10-2-12-42-17-19-3-6-24(27(13-19)43-31(32,33)34)30(41)37-11-9-20-4-5-21(14-22(20)16-37)25(23)15-28(39)40/h3-8,13-14,25H,2,9-12,15-17H2,1H3,(H,39,40).
What are the key properties of 2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid?
2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid has a molecular weight of 594.59 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[32-methyl-20-oxo-18-(trifluoromethoxy)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid is sourced from PubChem (CID 146670964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).