N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

C40H41F5N6O2 — CID 58601625

IUPACN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(C)N1CCC(NCCC(c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)N(Cc2cccnc2)C(=O)Cc2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C40H41F5N6O2/c1-26(2)49-20-16-30(17-21-49)47-19-15-36(38-48-35-8-4-3-7-32(35)39(53)51(38)31-12-10-29(41)11-13-31)50(25-28-6-5-18-46-24-28)37(52)23-27-9-14-33(34(42)22-27)40(43,44)45/h3-14,18,22,24,26,30,36,47H,15-17,19-21,23,25H2,1-2H3
InChIKeyJBNZZBRHINLINT-UHFFFAOYSA-N
MW732.80 g/mol
LogP7.24
Rot. Bonds12

About N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 58601625) has the molecular formula C40H41F5N6O2 and a molecular weight of 732.80 g/mol. Its IUPAC name is N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID58601625
Molecular FormulaC40H41F5N6O2
Molecular Weight732.80 g/mol
Exact Mass732.32
IUPAC NameN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(C)N1CCC(NCCC(c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)N(Cc2cccnc2)C(=O)Cc2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C40H41F5N6O2/c1-26(2)49-20-16-30(17-21-49)47-19-15-36(38-48-35-8-4-3-7-32(35)39(53)51(38)31-12-10-29(41)11-13-31)50(25-28-6-5-18-46-24-28)37(52)23-27-9-14-33(34(42)22-27)40(43,44)45/h3-14,18,22,24,26,30,36,47H,15-17,19-21,23,25H2,1-2H3
InChIKeyJBNZZBRHINLINT-UHFFFAOYSA-N
XLogP7.24
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide with MolForge

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Related Compounds

Jnj-31020028
CID 25134625
Bms-566419
CID 9913339
N-[4-[4-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
CID 25151875
3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1r)-1-(Pyridin-2-Yl)ethyl]propanamide
CID 135566762
3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1s)-1-(Pyridin-2-Yl)ethyl]propanamide
CID 135566761
4-[(2,3-dimethyl-4-oxoquinazolin-6-yl)methyl-(3-methylbut-2-enyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 49836081
4-[3-methylbut-2-enyl-[(3-methyl-4-oxoquinazolin-6-yl)methyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 49855419
2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10766280
2-Isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (6-pyridin-3-yl-hexyl)-amide
CID 13557454
2-Isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557460
2-Methyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557472
11-Oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557475

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 58601625) is N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CC(C)N1CCC(NCCC(c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)N(Cc2cccnc2)C(=O)Cc2ccc(C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is JBNZZBRHINLINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F5N6O2/c1-26(2)49-20-16-30(17-21-49)47-19-15-36(38-48-35-8-4-3-7-32(35)39(53)51(38)31-12-10-29(41)11-13-31)50(25-28-6-5-18-46-24-28)37(52)23-27-9-14-33(34(42)22-27)40(43,44)45/h3-14,18,22,24,26,30,36,47H,15-17,19-21,23,25H2,1-2H3.
What are the key properties of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 732.80 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 58601625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).