4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide

C44H49F3N6O3 — CID 139757152

IUPAC4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide
SMILESCOc1cccc2c1N(C1CCN(Cc3cccc(C(F)(F)F)c3)CC1)CC(CC(N)=O)=C2Nc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C44H49F3N6O3/c1-56-39-12-6-11-38-41(49-35-15-13-32(14-16-35)43(55)50-36-17-21-51(22-18-36)27-30-7-3-2-4-8-30)33(26-40(48)54)29-53(42(38)39)37-19-23-52(24-20-37)28-31-9-5-10-34(25-31)44(45,46)47/h2-16,25,36-37,49H,17-24,26-29H2,1H3,(H2,48,54)(H,50,55)
InChIKeyPWFXSOQVZNXYQZ-UHFFFAOYSA-N
MW766.91 g/mol
LogP7.29
Rot. Bonds12

About 4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide

4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide (PubChem CID 139757152) has the molecular formula C44H49F3N6O3 and a molecular weight of 766.91 g/mol. Its IUPAC name is 4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide
PubChem CID139757152
Molecular FormulaC44H49F3N6O3
Molecular Weight766.91 g/mol
Exact Mass766.38
IUPAC Name4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide
SMILESCOc1cccc2c1N(C1CCN(Cc3cccc(C(F)(F)F)c3)CC1)CC(CC(N)=O)=C2Nc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C44H49F3N6O3/c1-56-39-12-6-11-38-41(49-35-15-13-32(14-16-35)43(55)50-36-17-21-51(22-18-36)27-30-7-3-2-4-8-30)33(26-40(48)54)29-53(42(38)39)37-19-23-52(24-20-37)28-31-9-5-10-34(25-31)44(45,46)47/h2-16,25,36-37,49H,17-24,26-29H2,1H3,(H2,48,54)(H,50,55)
InChIKeyPWFXSOQVZNXYQZ-UHFFFAOYSA-N
XLogP7.29
TPSA103.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.91
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-Amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 44598682
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
CID 57390116
N-[4-(10-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]naphthalene-2-carboxamide
CID 11305331
4-(dimethylamino)-N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]benzamide
CID 142573405
N-[4-[(4aR)-10-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
CID 11442138
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-morpholinobenzamide
CID 11577696
N-[4-[(4aS)-10-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
CID 11775107
N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-3-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411595
3-methoxy-N-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411596
3-methoxy-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411656
N-[(1S)-2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-3-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411780
N-[(1S)-2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]-3-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411854

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide (CID 139757152) is 4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide is COc1cccc2c1N(C1CCN(Cc3cccc(C(F)(F)F)c3)CC1)CC(CC(N)=O)=C2Nc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide?
The InChIKey is PWFXSOQVZNXYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49F3N6O3/c1-56-39-12-6-11-38-41(49-35-15-13-32(14-16-35)43(55)50-36-17-21-51(22-18-36)27-30-7-3-2-4-8-30)33(26-40(48)54)29-53(42(38)39)37-19-23-52(24-20-37)28-31-9-5-10-34(25-31)44(45,46)47/h2-16,25,36-37,49H,17-24,26-29H2,1H3,(H2,48,54)(H,50,55).
What are the key properties of 4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide?
4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide has a molecular weight of 766.91 g/mol, XLogP of 7.29, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-amino-2-oxoethyl)-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinolin-4-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide is sourced from PubChem (CID 139757152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).