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

C39H39F5N6O2 — CID 58601594

IUPACN-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCN1CCC(NCCC(c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)N(Cc2cccnc2)C(=O)Cc2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C39H39F5N6O2/c1-2-48-20-16-29(17-21-48)46-19-15-35(37-47-34-8-4-3-7-31(34)38(52)50(37)30-12-10-28(40)11-13-30)49(25-27-6-5-18-45-24-27)36(51)23-26-9-14-32(33(41)22-26)39(42,43)44/h3-14,18,22,24,29,35,46H,2,15-17,19-21,23,25H2,1H3
InChIKeyOIIIPEKDOWHDSN-UHFFFAOYSA-N
MW718.77 g/mol
LogP6.85
Rot. Bonds12

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

N-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 58601594) has the molecular formula C39H39F5N6O2 and a molecular weight of 718.77 g/mol. Its IUPAC name is N-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID58601594
Molecular FormulaC39H39F5N6O2
Molecular Weight718.77 g/mol
Exact Mass718.31
IUPAC NameN-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCN1CCC(NCCC(c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)N(Cc2cccnc2)C(=O)Cc2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C39H39F5N6O2/c1-2-48-20-16-29(17-21-48)46-19-15-35(37-47-34-8-4-3-7-31(34)38(52)50(37)30-12-10-28(40)11-13-30)49(25-27-6-5-18-45-24-27)36(51)23-26-9-14-32(33(41)22-26)39(42,43)44/h3-14,18,22,24,29,35,46H,2,15-17,19-21,23,25H2,1H3
InChIKeyOIIIPEKDOWHDSN-UHFFFAOYSA-N
XLogP6.85
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.77
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]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-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 58601594) is N-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CCN1CCC(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-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is OIIIPEKDOWHDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F5N6O2/c1-2-48-20-16-29(17-21-48)46-19-15-35(37-47-34-8-4-3-7-31(34)38(52)50(37)30-12-10-28(40)11-13-30)49(25-27-6-5-18-45-24-27)36(51)23-26-9-14-32(33(41)22-26)39(42,43)44/h3-14,18,22,24,29,35,46H,2,15-17,19-21,23,25H2,1H3.
What are the key properties of N-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 718.77 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-ethylpiperidin-4-yl)amino]-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 58601594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).