2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid

C38H39F5N4O3S — CID 174269369

About 2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid

2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 174269369) has the molecular formula C38H39F5N4O3S and a molecular weight of 726.81 g/mol. Its IUPAC name is 2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid
• PubChem CID: 174269369
• Molecular Formula: C38H39F5N4O3S
• Molecular Weight: 726.81 g/mol
• Exact Mass: 726.27
• IUPAC Name: 2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid
• SMILES: Cn1nc2nc1-c1cc(ccc1F)Oc1c(F)cc3[nH]ccc3c1CCSCC(C)(C)CCCC2(C)c1cccc(CC(C(=O)O)C(F)(F)F)c1
• InChI: InChI=1S/C38H39F5N4O3S/c1-36(2)13-6-14-37(3,23-8-5-7-22(17-23)18-28(34(48)49)38(41,42)43)35-45-33(47(4)46-35)27-19-24(9-10-29(27)39)50-32-26(12-16-51-21-36)25-11-15-44-31(25)20-30(32)40/h5,7-11,15,17,19-20,28,44H,6,12-14,16,18,21H2,1-4H3,(H,48,49)
• InChIKey: IQRVZBYJBGVRKZ-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.81
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid?

The IUPAC name of 2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid (CID 174269369) is 2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid.

What is the SMILES notation for 2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid?

The canonical SMILES for 2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid is Cn1nc2nc1-c1cc(ccc1F)Oc1c(F)cc3[nH]ccc3c1CCSCC(C)(C)CCCC2(C)c1cccc(CC(C(=O)O)C(F)(F)F)c1.

What is the InChIKey of 2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid?

The InChIKey is IQRVZBYJBGVRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F5N4O3S/c1-36(2)13-6-14-37(3,23-8-5-7-22(17-23)18-28(34(48)49)38(41,42)43)35-45-33(47(4)46-35)27-19-24(9-10-29(27)39)50-32-26(12-16-51-21-36)25-11-15-44-31(25)20-30(32)40/h5,7-11,15,17,19-20,28,44H,6,12-14,16,18,21H2,1-4H3,(H,48,49).

What are the key properties of 2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid?

2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 726.81 g/mol, XLogP of 9.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 174269369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).