3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide

C39H57F3N6O5 — CID 142840118

IUPAC3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide
SMILESCCCC(CCC)N1Cc2ccccc2NC1=O.CN[C@@H](CC(C)=O)C(=O)N1CCC(N2CCCCC2)CC1.O=CNc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H29N3O2.C15H22N2O.C8H6F3NO2/c1-13(20)12-15(17-2)16(21)19-10-6-14(7-11-19)18-8-4-3-5-9-18;1-3-7-13(8-4-2)17-11-12-9-5-6-10-14(12)16-15(17)18;9-8(10,11)14-7-4-2-1-3-6(7)12-5-13/h14-15,17H,3-12H2,1-2H3;5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,16,18);1-5H,(H,12,13)/t15-;;/m0../s1
InChIKeyKPHTZSFPEFQGFO-CKUXDGONSA-N
MW746.92 g/mol
LogP7.19
Rot. Bonds13

About 3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide

3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide (PubChem CID 142840118) has the molecular formula C39H57F3N6O5 and a molecular weight of 746.92 g/mol. Its IUPAC name is 3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide.

Molecular Properties

Compound Name3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide
PubChem CID142840118
Molecular FormulaC39H57F3N6O5
Molecular Weight746.92 g/mol
Exact Mass746.43
IUPAC Name3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide
SMILESCCCC(CCC)N1Cc2ccccc2NC1=O.CN[C@@H](CC(C)=O)C(=O)N1CCC(N2CCCCC2)CC1.O=CNc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H29N3O2.C15H22N2O.C8H6F3NO2/c1-13(20)12-15(17-2)16(21)19-10-6-14(7-11-19)18-8-4-3-5-9-18;1-3-7-13(8-4-2)17-11-12-9-5-6-10-14(12)16-15(17)18;9-8(10,11)14-7-4-2-1-3-6(7)12-5-13/h14-15,17H,3-12H2,1-2H3;5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,16,18);1-5H,(H,12,13)/t15-;;/m0../s1
InChIKeyKPHTZSFPEFQGFO-CKUXDGONSA-N
XLogP7.19
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.92
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide 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

phenyl 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]carbamate
CID 58864407
4-[2-Acetylamino-3-(2-fluoro-phenyl)-propionylamino]-piperidine-1-carboxylic acid (2-methoxy-phenyl)-amide
CID 6487339
4-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(2-ethoxyphenyl)piperidine-1-carboxamide
CID 16033252
2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxamide
CID 2813012
3-(2-Ethoxyphenyl)-1-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-YL)ethyl]urea
CID 110200275
1-(2-ethoxyphenyl)-3-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]urea
CID 110201009
10-fluoro-3-(2-methoxyphenyl)-1'-phenyl-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CID 17037314
3-(2-Methoxyphenyl)-N-(propan-2-YL)-8-(trifluoromethyl)-1H,2H,3H,4H,4AH,5H,6H-pyrazino[1,2-A]quinoline-5-carboxamide
CID 45960841
N-Cyclohexyl-3-(2-methoxyphenyl)-8-(trifluoromethyl)-1H,2H,3H,4H,4AH,5H,6H-pyrazino[1,2-A]quinoline-5-carboxamide
CID 45960842
1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea
CID 46103376
1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 46103383
N-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
CID 46103772

Frequently Asked Questions

What is the IUPAC name of 3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide?
The IUPAC name of 3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide (CID 142840118) is 3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide.
What is the SMILES notation for 3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide?
The canonical SMILES for 3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide is CCCC(CCC)N1Cc2ccccc2NC1=O.CN[C@@H](CC(C)=O)C(=O)N1CCC(N2CCCCC2)CC1.O=CNc1ccccc1OC(F)(F)F.
What is the InChIKey of 3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide?
The InChIKey is KPHTZSFPEFQGFO-CKUXDGONSA-N. The full InChI is InChI=1S/C16H29N3O2.C15H22N2O.C8H6F3NO2/c1-13(20)12-15(17-2)16(21)19-10-6-14(7-11-19)18-8-4-3-5-9-18;1-3-7-13(8-4-2)17-11-12-9-5-6-10-14(12)16-15(17)18;9-8(10,11)14-7-4-2-1-3-6(7)12-5-13/h14-15,17H,3-12H2,1-2H3;5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,16,18);1-5H,(H,12,13)/t15-;;/m0../s1.
What are the key properties of 3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide?
3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide has a molecular weight of 746.92 g/mol, XLogP of 7.19, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-4-yl-1,4-dihydroquinazolin-2-one;(2S)-2-(methylamino)-1-(4-piperidin-1-ylpiperidin-1-yl)pentane-1,4-dione;N-[2-(trifluoromethoxy)phenyl]formamide is sourced from PubChem (CID 142840118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).