2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

C36H47ClF3N7O3 — CID 10055650

IUPAC2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESCN1CCC(NC2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C36H47ClF3N7O3/c1-44-12-6-26(7-13-44)42-27-8-14-46(15-9-27)34(49)25(18-23-19-29(36(38,39)40)33(41)30(37)20-23)21-32(48)45-16-10-28(11-17-45)47-22-24-4-2-3-5-31(24)43-35(47)50/h2-5,19-20,25-28,42H,6-18,21-22,41H2,1H3,(H,43,50)
InChIKeyJTEOLWLSYVYNNJ-UHFFFAOYSA-N
MW718.27 g/mol
LogP5.20
Rot. Bonds8

About 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 10055650) has the molecular formula C36H47ClF3N7O3 and a molecular weight of 718.27 g/mol. Its IUPAC name is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
PubChem CID10055650
Molecular FormulaC36H47ClF3N7O3
Molecular Weight718.27 g/mol
Exact Mass717.34
IUPAC Name2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESCN1CCC(NC2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C36H47ClF3N7O3/c1-44-12-6-26(7-13-44)42-27-8-14-46(15-9-27)34(49)25(18-23-19-29(36(38,39)40)33(41)30(37)20-23)21-32(48)45-16-10-28(11-17-45)47-22-24-4-2-3-5-31(24)43-35(47)50/h2-5,19-20,25-28,42H,6-18,21-22,41H2,1H3,(H,43,50)
InChIKeyJTEOLWLSYVYNNJ-UHFFFAOYSA-N
XLogP5.20
TPSA114.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.27
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 10055650) is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is CN1CCC(NC2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is JTEOLWLSYVYNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47ClF3N7O3/c1-44-12-6-26(7-13-44)42-27-8-14-46(15-9-27)34(49)25(18-23-19-29(36(38,39)40)33(41)30(37)20-23)21-32(48)45-16-10-28(11-17-45)47-22-24-4-2-3-5-31(24)43-35(47)50/h2-5,19-20,25-28,42H,6-18,21-22,41H2,1H3,(H,43,50).
What are the key properties of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?
2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 718.27 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 10055650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).