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]-3,4-difluorobenzamide

C34H42F2N6O4 — CID 58864477

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]-3,4-difluorobenzamide
SMILESO=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C34H42F2N6O4/c35-27-9-8-23(20-28(27)36)32(44)37-30(33(45)41-18-10-25(11-19-41)39-14-4-1-5-15-39)21-31(43)40-16-12-26(13-17-40)42-22-24-6-2-3-7-29(24)38-34(42)46/h2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,37,44)(H,38,46)/t30-/m0/s1
InChIKeyCHNMSYYZAVNMRF-PMERELPUSA-N
MW636.74 g/mol
LogP3.97
Rot. Bonds7

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]-3,4-difluorobenzamide

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]-3,4-difluorobenzamide (PubChem CID 58864477) has the molecular formula C34H42F2N6O4 and a molecular weight of 636.74 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]-3,4-difluorobenzamide.

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]-3,4-difluorobenzamide
PubChem CID58864477
Molecular FormulaC34H42F2N6O4
Molecular Weight636.74 g/mol
Exact Mass636.32
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]-3,4-difluorobenzamide
SMILESO=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C34H42F2N6O4/c35-27-9-8-23(20-28(27)36)32(44)37-30(33(45)41-18-10-25(11-19-41)39-14-4-1-5-15-39)21-31(43)40-16-12-26(13-17-40)42-22-24-6-2-3-7-29(24)38-34(42)46/h2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,37,44)(H,38,46)/t30-/m0/s1
InChIKeyCHNMSYYZAVNMRF-PMERELPUSA-N
XLogP3.97
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.74
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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]-3,4-difluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ketanserin
CID 3822
Pelanserin
CID 65435
1-[[4-Fluoranyl-3-[(3r)-3-Methyl-4-Propyl-Piperazin-1-Yl]carbonyl-Phenyl]methyl]quinazoline-2,4-Dione
CID 122706712
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 24863334
Parp-1/2-IN-1
CID 130292366
1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
CID 130292391
1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 130293051
Otaplimastat
CID 44229378
(2r)-2-(2-Fluorophenyl)-3-[2-[4-[(2r)-2-(2-Fluorophenyl)-4-Oxidanylidene-1,2-Dihydroquinazolin-3-Yl]piperidin-1-Yl]ethyl]-1,2-Dihydroquinazolin-4-One
CID 131633043
3-(3-fluorobenzyl)-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196629
3-(4-fluorobenzyl)-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196630
3-cyclohexyl-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196633

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]-3,4-difluorobenzamide?
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]-3,4-difluorobenzamide (CID 58864477) 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]-3,4-difluorobenzamide.
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]-3,4-difluorobenzamide?
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]-3,4-difluorobenzamide is O=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1ccc(F)c(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]-3,4-difluorobenzamide?
The InChIKey is CHNMSYYZAVNMRF-PMERELPUSA-N. The full InChI is InChI=1S/C34H42F2N6O4/c35-27-9-8-23(20-28(27)36)32(44)37-30(33(45)41-18-10-25(11-19-41)39-14-4-1-5-15-39)21-31(43)40-16-12-26(13-17-40)42-22-24-6-2-3-7-29(24)38-34(42)46/h2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,37,44)(H,38,46)/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]-3,4-difluorobenzamide?
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]-3,4-difluorobenzamide has a molecular weight of 636.74 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3,4-difluorobenzamide is sourced from PubChem (CID 58864477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).