N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide

C35H43F3N6O5 — CID 58864298

IUPACN-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide
SMILESO=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C35H43F3N6O5/c36-35(37,38)49-28-9-6-8-24(21-28)32(46)39-30(33(47)43-19-11-26(12-20-43)41-15-4-1-5-16-41)22-31(45)42-17-13-27(14-18-42)44-23-25-7-2-3-10-29(25)40-34(44)48/h2-3,6-10,21,26-27,30H,1,4-5,11-20,22-23H2,(H,39,46)(H,40,48)/t30-/m0/s1
InChIKeyHWUQJHRYYWKDGL-PMERELPUSA-N
MW684.76 g/mol
LogP4.59
Rot. Bonds8

About N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide

N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 58864298) has the molecular formula C35H43F3N6O5 and a molecular weight of 684.76 g/mol. Its IUPAC name is N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide
PubChem CID58864298
Molecular FormulaC35H43F3N6O5
Molecular Weight684.76 g/mol
Exact Mass684.32
IUPAC NameN-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide
SMILESO=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C35H43F3N6O5/c36-35(37,38)49-28-9-6-8-24(21-28)32(46)39-30(33(47)43-19-11-26(12-20-43)41-15-4-1-5-16-41)22-31(45)42-17-13-27(14-18-42)44-23-25-7-2-3-10-29(25)40-34(44)48/h2-3,6-10,21,26-27,30H,1,4-5,11-20,22-23H2,(H,39,46)(H,40,48)/t30-/m0/s1
InChIKeyHWUQJHRYYWKDGL-PMERELPUSA-N
XLogP4.59
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.76
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide (CID 58864298) is N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide is O=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide?
The InChIKey is HWUQJHRYYWKDGL-PMERELPUSA-N. The full InChI is InChI=1S/C35H43F3N6O5/c36-35(37,38)49-28-9-6-8-24(21-28)32(46)39-30(33(47)43-19-11-26(12-20-43)41-15-4-1-5-16-41)22-31(45)42-17-13-27(14-18-42)44-23-25-7-2-3-10-29(25)40-34(44)48/h2-3,6-10,21,26-27,30H,1,4-5,11-20,22-23H2,(H,39,46)(H,40,48)/t30-/m0/s1.
What are the key properties of N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide?
N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 684.76 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 58864298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).