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

C35H45ClF3N7O3 — CID 10032692

IUPAC2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESCN1CCN(C2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C35H45ClF3N7O3/c1-42-14-16-43(17-15-42)26-6-12-45(13-7-26)33(48)25(18-23-19-28(35(37,38)39)32(40)29(36)20-23)21-31(47)44-10-8-27(9-11-44)46-22-24-4-2-3-5-30(24)41-34(46)49/h2-5,19-20,25-27H,6-18,21-22,40H2,1H3,(H,41,49)
InChIKeyAEUJHBNWFASELO-UHFFFAOYSA-N
MW704.24 g/mol
LogP4.77
Rot. Bonds7

About 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 10032692) has the molecular formula C35H45ClF3N7O3 and a molecular weight of 704.24 g/mol. Its IUPAC name is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
PubChem CID10032692
Molecular FormulaC35H45ClF3N7O3
Molecular Weight704.24 g/mol
Exact Mass703.32
IUPAC Name2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESCN1CCN(C2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C35H45ClF3N7O3/c1-42-14-16-43(17-15-42)26-6-12-45(13-7-26)33(48)25(18-23-19-28(35(37,38)39)32(40)29(36)20-23)21-31(47)44-10-8-27(9-11-44)46-22-24-4-2-3-5-30(24)41-34(46)49/h2-5,19-20,25-27H,6-18,21-22,40H2,1H3,(H,41,49)
InChIKeyAEUJHBNWFASELO-UHFFFAOYSA-N
XLogP4.77
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.24
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 10032692) is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is CN1CCN(C2CCN(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-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is AEUJHBNWFASELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClF3N7O3/c1-42-14-16-43(17-15-42)26-6-12-45(13-7-26)33(48)25(18-23-19-28(35(37,38)39)32(40)29(36)20-23)21-31(47)44-10-8-27(9-11-44)46-22-24-4-2-3-5-30(24)41-34(46)49/h2-5,19-20,25-27H,6-18,21-22,40H2,1H3,(H,41,49).
What are the key properties of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 704.24 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 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-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 10032692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).