1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione

C27H34F3N5O2 — CID 11237664

IUPAC1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione
SMILESCC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCC(=O)c4ccccc43)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C27H34F3N5O2/c1-26(2,3)25-31-22(27(28,29)30)18-23(32-25)34-16-14-33(15-17-34)12-6-7-13-35-20-9-5-4-8-19(20)21(36)10-11-24(35)37/h4-5,8-9,18H,6-7,10-17H2,1-3H3
InChIKeyFKHBHNWGBJHKGW-UHFFFAOYSA-N
MW517.60 g/mol
LogP4.70
Rot. Bonds6

About 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione (PubChem CID 11237664) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione
PubChem CID11237664
Molecular FormulaC27H34F3N5O2
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione
SMILESCC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCC(=O)c4ccccc43)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C27H34F3N5O2/c1-26(2,3)25-31-22(27(28,29)30)18-23(32-25)34-16-14-33(15-17-34)12-6-7-13-35-20-9-5-4-8-19(20)21(36)10-11-24(35)37/h4-5,8-9,18H,6-7,10-17H2,1-3H3
InChIKeyFKHBHNWGBJHKGW-UHFFFAOYSA-N
XLogP4.70
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione 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 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione?
The IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione (CID 11237664) is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione.
What is the SMILES notation for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione?
The canonical SMILES for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione is CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCC(=O)c4ccccc43)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione?
The InChIKey is FKHBHNWGBJHKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O2/c1-26(2,3)25-31-22(27(28,29)30)18-23(32-25)34-16-14-33(15-17-34)12-6-7-13-35-20-9-5-4-8-19(20)21(36)10-11-24(35)37/h4-5,8-9,18H,6-7,10-17H2,1-3H3.
What are the key properties of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione?
1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione has a molecular weight of 517.60 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione is sourced from PubChem (CID 11237664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).