4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide

C43H47F3N6O3 — CID 19067871

IUPAC4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide
SMILESCOc1cccc2c1N(C1CCN(Cc3cccc(C(F)(F)F)c3)CC1)CC(C(N)=O)=C2Nc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C43H47F3N6O3/c1-55-38-12-6-11-36-39(48-33-15-13-31(14-16-33)42(54)49-34-17-21-50(22-18-34)26-29-7-3-2-4-8-29)37(41(47)53)28-52(40(36)38)35-19-23-51(24-20-35)27-30-9-5-10-32(25-30)43(44,45)46/h2-16,25,34-35,48H,17-24,26-28H2,1H3,(H2,47,53)(H,49,54)
InChIKeyLKWBOGVUPPNBJF-UHFFFAOYSA-N
MW752.88 g/mol
LogP6.90
Rot. Bonds11

About 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide

4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide (PubChem CID 19067871) has the molecular formula C43H47F3N6O3 and a molecular weight of 752.88 g/mol. Its IUPAC name is 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide
PubChem CID19067871
Molecular FormulaC43H47F3N6O3
Molecular Weight752.88 g/mol
Exact Mass752.37
IUPAC Name4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide
SMILESCOc1cccc2c1N(C1CCN(Cc3cccc(C(F)(F)F)c3)CC1)CC(C(N)=O)=C2Nc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C43H47F3N6O3/c1-55-38-12-6-11-36-39(48-33-15-13-31(14-16-33)42(54)49-34-17-21-50(22-18-34)26-29-7-3-2-4-8-29)37(41(47)53)28-52(40(36)38)35-19-23-51(24-20-35)27-30-9-5-10-32(25-30)43(44,45)46/h2-16,25,34-35,48H,17-24,26-28H2,1H3,(H2,47,53)(H,49,54)
InChIKeyLKWBOGVUPPNBJF-UHFFFAOYSA-N
XLogP6.90
TPSA103.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.88
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide with MolForge

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Related Compounds

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CID 57390116
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
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1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 10876566
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N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 10919917
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-morpholinobenzamide
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CID 16324098
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CID 44411595
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CID 44411596
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CID 44411780

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide?
The IUPAC name of 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide (CID 19067871) is 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide.
What is the SMILES notation for 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide?
The canonical SMILES for 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide is COc1cccc2c1N(C1CCN(Cc3cccc(C(F)(F)F)c3)CC1)CC(C(N)=O)=C2Nc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide?
The InChIKey is LKWBOGVUPPNBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F3N6O3/c1-55-38-12-6-11-36-39(48-33-15-13-31(14-16-33)42(54)49-34-17-21-50(22-18-34)26-29-7-3-2-4-8-29)37(41(47)53)28-52(40(36)38)35-19-23-51(24-20-35)27-30-9-5-10-32(25-30)43(44,45)46/h2-16,25,34-35,48H,17-24,26-28H2,1H3,(H2,47,53)(H,49,54).
What are the key properties of 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide?
4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide has a molecular weight of 752.88 g/mol, XLogP of 6.90, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-quinoline-3-carboxamide is sourced from PubChem (CID 19067871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).