4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide

C33H28F3N5O4 — CID 134166191

IUPAC4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C(F)(F)F)c(n2)-c2cccc(c2)OCC/C=C/COC3)cc1
InChIInChI=1S/C33H28F3N5O4/c1-2-29(42)38-24-11-9-22(10-12-24)31(43)39-25-15-21-16-26(18-25)40-32-37-19-28(33(34,35)36)30(41-32)23-7-6-8-27(17-23)45-14-5-3-4-13-44-20-21/h2-4,6-12,15-19H,1,5,13-14,20H2,(H,38,42)(H,39,43)(H,37,40,41)/b4-3+
InChIKeyCZGJPJMGPXMXLA-ONEGZZNKSA-N
MW615.61 g/mol
LogP7.14
Rot. Bonds4

About 4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide

4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide (PubChem CID 134166191) has the molecular formula C33H28F3N5O4 and a molecular weight of 615.61 g/mol. Its IUPAC name is 4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide.

Molecular Properties

Compound Name4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide
PubChem CID134166191
Molecular FormulaC33H28F3N5O4
Molecular Weight615.61 g/mol
Exact Mass615.21
IUPAC Name4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C(F)(F)F)c(n2)-c2cccc(c2)OCC/C=C/COC3)cc1
InChIInChI=1S/C33H28F3N5O4/c1-2-29(42)38-24-11-9-22(10-12-24)31(43)39-25-15-21-16-26(18-25)40-32-37-19-28(33(34,35)36)30(41-32)23-7-6-8-27(17-23)45-14-5-3-4-13-44-20-21/h2-4,6-12,15-19H,1,5,13-14,20H2,(H,38,42)(H,39,43)(H,37,40,41)/b4-3+
InChIKeyCZGJPJMGPXMXLA-ONEGZZNKSA-N
XLogP7.14
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.61
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide 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 4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide?
The IUPAC name of 4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide (CID 134166191) is 4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide.
What is the SMILES notation for 4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide?
The canonical SMILES for 4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C(F)(F)F)c(n2)-c2cccc(c2)OCC/C=C/COC3)cc1.
What is the InChIKey of 4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide?
The InChIKey is CZGJPJMGPXMXLA-ONEGZZNKSA-N. The full InChI is InChI=1S/C33H28F3N5O4/c1-2-29(42)38-24-11-9-22(10-12-24)31(43)39-25-15-21-16-26(18-25)40-32-37-19-28(33(34,35)36)30(41-32)23-7-6-8-27(17-23)45-14-5-3-4-13-44-20-21/h2-4,6-12,15-19H,1,5,13-14,20H2,(H,38,42)(H,39,43)(H,37,40,41)/b4-3+.
What are the key properties of 4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide?
4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide has a molecular weight of 615.61 g/mol, XLogP of 7.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enoylamino)-N-[(16E)-3-(trifluoromethyl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]benzamide is sourced from PubChem (CID 134166191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).