3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C28H29F3N6O12 — CID 172696142

IUPAC3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESO=C1COC(=O)CNC(=O)COC(=O)C(Cc2ccc(Cn3ccc(C(F)(F)F)n3)cc2)NC(=O)COC(=O)CNC(=O)COC(=O)CN1
InChIInChI=1S/C28H29F3N6O12/c29-28(30,31)19-5-6-37(36-19)11-17-3-1-16(2-4-17)7-18-27(45)49-14-22(40)34-9-25(43)47-12-20(38)32-8-24(42)46-13-21(39)33-10-26(44)48-15-23(41)35-18/h1-6,18H,7-15H2,(H,32,38)(H,33,39)(H,34,40)(H,35,41)
InChIKeyCIPCYNIKAYZGOE-UHFFFAOYSA-N
MW698.56 g/mol
LogP-2.49
Rot. Bonds4

About 3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 172696142) has the molecular formula C28H29F3N6O12 and a molecular weight of 698.56 g/mol. Its IUPAC name is 3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

Compound Name3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID172696142
Molecular FormulaC28H29F3N6O12
Molecular Weight698.56 g/mol
Exact Mass698.18
IUPAC Name3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESO=C1COC(=O)CNC(=O)COC(=O)C(Cc2ccc(Cn3ccc(C(F)(F)F)n3)cc2)NC(=O)COC(=O)CNC(=O)COC(=O)CN1
InChIInChI=1S/C28H29F3N6O12/c29-28(30,31)19-5-6-37(36-19)11-17-3-1-16(2-4-17)7-18-27(45)49-14-22(40)34-9-25(43)47-12-20(38)32-8-24(42)46-13-21(39)33-10-26(44)48-15-23(41)35-18/h1-6,18H,7-15H2,(H,32,38)(H,33,39)(H,34,40)(H,35,41)
InChIKeyCIPCYNIKAYZGOE-UHFFFAOYSA-N
XLogP-2.49
TPSA239.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.56
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The IUPAC name of 3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 172696142) is 3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.
What is the SMILES notation for 3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The canonical SMILES for 3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is O=C1COC(=O)CNC(=O)COC(=O)C(Cc2ccc(Cn3ccc(C(F)(F)F)n3)cc2)NC(=O)COC(=O)CNC(=O)COC(=O)CN1.
What is the InChIKey of 3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is CIPCYNIKAYZGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O12/c29-28(30,31)19-5-6-37(36-19)11-17-3-1-16(2-4-17)7-18-27(45)49-14-22(40)34-9-25(43)47-12-20(38)32-8-24(42)46-13-21(39)33-10-26(44)48-15-23(41)35-18/h1-6,18H,7-15H2,(H,32,38)(H,33,39)(H,34,40)(H,35,41).
What are the key properties of 3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 698.56 g/mol, XLogP of -2.49, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 172696142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).