4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate

C29H24F3N4O4- — CID 5052531

IUPAC4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate
SMILESO=C([O-])CCCNc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C29H25F3N4O4/c30-29(31,32)17-5-3-6-18(15-17)35-11-13-36(14-12-35)22-16-21(33-10-4-9-23(37)38)24-25-26(22)34-40-28(25)20-8-2-1-7-19(20)27(24)39/h1-3,5-8,15-16,33H,4,9-14H2,(H,37,38)/p-1
InChIKeyPLUHBWRFKPVAMI-UHFFFAOYSA-M
MW549.53 g/mol
LogP4.33
Rot. Bonds7

About 4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate

4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate (PubChem CID 5052531) has the molecular formula C29H24F3N4O4- and a molecular weight of 549.53 g/mol. Its IUPAC name is 4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate.

Molecular Properties

Compound Name4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate
PubChem CID5052531
Molecular FormulaC29H24F3N4O4-
Molecular Weight549.53 g/mol
Exact Mass549.18
IUPAC Name4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate
SMILESO=C([O-])CCCNc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C29H25F3N4O4/c30-29(31,32)17-5-3-6-18(15-17)35-11-13-36(14-12-35)22-16-21(33-10-4-9-23(37)38)24-25-26(22)34-40-28(25)20-8-2-1-7-19(20)27(24)39/h1-3,5-8,15-16,33H,4,9-14H2,(H,37,38)/p-1
InChIKeyPLUHBWRFKPVAMI-UHFFFAOYSA-M
XLogP4.33
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 3-[(8-oxo-12-pyrrolidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate
CID 3618158
10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 3647737
ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
CID 3647736
12-(4-cyclohexylpiperazin-1-yl)-10-[4-(2-hydroxypropan-2-yl)anilino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 118282789
12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20868280
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione
CID 54007801
(2R)-N-propyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 9459892
tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate
CID 55683557
N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 142679761
N-(2-methyl-4-oxopentan-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 51111743
N-(2-morpholin-4-ylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 3717651
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900

Frequently Asked Questions

What is the IUPAC name of 4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate?
The IUPAC name of 4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate (CID 5052531) is 4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate.
What is the SMILES notation for 4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate?
The canonical SMILES for 4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate is O=C([O-])CCCNc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2noc3c2c1C(=O)c1ccccc1-3.
What is the InChIKey of 4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate?
The InChIKey is PLUHBWRFKPVAMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25F3N4O4/c30-29(31,32)17-5-3-6-18(15-17)35-11-13-36(14-12-35)22-16-21(33-10-4-9-23(37)38)24-25-26(22)34-40-28(25)20-8-2-1-7-19(20)27(24)39/h1-3,5-8,15-16,33H,4,9-14H2,(H,37,38)/p-1.
What are the key properties of 4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate?
4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate has a molecular weight of 549.53 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoate is sourced from PubChem (CID 5052531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).