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

C36H46ClF3N6O3 — CID 10259192

IUPAC2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESCN1CCC(C2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C36H46ClF3N6O3/c1-43-12-6-24(7-13-43)25-8-14-45(15-9-25)34(48)27(18-23-19-29(36(38,39)40)33(41)30(37)20-23)21-32(47)44-16-10-28(11-17-44)46-22-26-4-2-3-5-31(26)42-35(46)49/h2-5,19-20,24-25,27-28H,6-18,21-22,41H2,1H3,(H,42,49)
InChIKeyHFFXKDNZNTWVIV-UHFFFAOYSA-N
MW703.25 g/mol
LogP6.11
Rot. Bonds7

About 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 10259192) has the molecular formula C36H46ClF3N6O3 and a molecular weight of 703.25 g/mol. Its IUPAC name is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
PubChem CID10259192
Molecular FormulaC36H46ClF3N6O3
Molecular Weight703.25 g/mol
Exact Mass702.33
IUPAC Name2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESCN1CCC(C2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C36H46ClF3N6O3/c1-43-12-6-24(7-13-43)25-8-14-45(15-9-25)34(48)27(18-23-19-29(36(38,39)40)33(41)30(37)20-23)21-32(47)44-16-10-28(11-17-44)46-22-26-4-2-3-5-31(26)42-35(46)49/h2-5,19-20,24-25,27-28H,6-18,21-22,41H2,1H3,(H,42,49)
InChIKeyHFFXKDNZNTWVIV-UHFFFAOYSA-N
XLogP6.11
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.25
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 10259192) is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is CN1CCC(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-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is HFFXKDNZNTWVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46ClF3N6O3/c1-43-12-6-24(7-13-43)25-8-14-45(15-9-25)34(48)27(18-23-19-29(36(38,39)40)33(41)30(37)20-23)21-32(47)44-16-10-28(11-17-44)46-22-26-4-2-3-5-31(26)42-35(46)49/h2-5,19-20,24-25,27-28H,6-18,21-22,41H2,1H3,(H,42,49).
What are the key properties of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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 703.25 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 10259192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).