2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid

C33H35F3N4O4 — CID 144574569

IUPAC2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid
SMILESCc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCCOc1ccc(C(F)(F)F)cc1-c1cccc-3c1
InChIInChI=1S/C33H35F3N4O4/c1-21-25(19-30(41)42)31-39-13-11-32(2,12-14-39)44-16-5-3-4-15-43-28-10-9-24(33(34,35)36)18-26(28)22-7-6-8-23(17-22)27-20-29(37-21)40(31)38-27/h6-10,17-18,20H,3-5,11-16,19H2,1-2H3,(H,41,42)
InChIKeyZAAUSUFOTXDMRG-UHFFFAOYSA-N
MW608.66 g/mol
LogP6.96
Rot. Bonds2

About 2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid

2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid (PubChem CID 144574569) has the molecular formula C33H35F3N4O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is 2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid
PubChem CID144574569
Molecular FormulaC33H35F3N4O4
Molecular Weight608.66 g/mol
Exact Mass608.26
IUPAC Name2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid
SMILESCc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCCOc1ccc(C(F)(F)F)cc1-c1cccc-3c1
InChIInChI=1S/C33H35F3N4O4/c1-21-25(19-30(41)42)31-39-13-11-32(2,12-14-39)44-16-5-3-4-15-43-28-10-9-24(33(34,35)36)18-26(28)22-7-6-8-23(17-22)27-20-29(37-21)40(31)38-27/h6-10,17-18,20H,3-5,11-16,19H2,1-2H3,(H,41,42)
InChIKeyZAAUSUFOTXDMRG-UHFFFAOYSA-N
XLogP6.96
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid with MolForge

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Related Compounds

ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol
CID 144574548
2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid
CID 144908002
ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid
CID 144574492
2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid
CID 144574575
2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol
CID 144907970
2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol
CID 144908162
ethane;2-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol
CID 144908291
(2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 73388313
ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol
CID 144908253
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid
CID 86578096
2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid
CID 123671978
2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol
CID 144574498

Frequently Asked Questions

What is the IUPAC name of 2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid?
The IUPAC name of 2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid (CID 144574569) is 2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid.
What is the SMILES notation for 2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid?
The canonical SMILES for 2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid is Cc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCCOc1ccc(C(F)(F)F)cc1-c1cccc-3c1.
What is the InChIKey of 2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid?
The InChIKey is ZAAUSUFOTXDMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O4/c1-21-25(19-30(41)42)31-39-13-11-32(2,12-14-39)44-16-5-3-4-15-43-28-10-9-24(33(34,35)36)18-26(28)22-7-6-8-23(17-22)27-20-29(37-21)40(31)38-27/h6-10,17-18,20H,3-5,11-16,19H2,1-2H3,(H,41,42).
What are the key properties of 2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid?
2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid has a molecular weight of 608.66 g/mol, XLogP of 6.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid is sourced from PubChem (CID 144574569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).