1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine

C51H82F3N11O9 — CID 167464474

IUPAC1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine
SMILESCC(C)(C)NC1CCC(N2CCC(Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)CC1.CN.CN1CC(C=O)CC1=O.CNCCOCC=O.CNCCOCCC(=O)NCCOCCC=O.c1ccncc1
InChIInChI=1S/C23H30F3N5O.C11H22N2O4.C6H9NO2.C5H11NO2.C5H5N.CH5N/c1-22(2,3)30-15-5-7-16(8-6-15)31-11-10-19(21(31)32)29-20-17-12-14(23(24,25)26)4-9-18(17)27-13-28-20;1-12-4-9-17-8-3-11(15)13-5-10-16-7-2-6-14;1-7-3-5(4-8)2-6(7)9;1-6-2-4-8-5-3-7;1-2-4-6-5-3-1;1-2/h4,9,12-13,15-16,19,30H,5-8,10-11H2,1-3H3,(H,27,28,29);6,12H,2-5,7-10H2,1H3,(H,13,15);4-5H,2-3H2,1H3;3,6H,2,4-5H2,1H3;1-5H;2H2,1H3
InChIKeyNIBCLTBNRAMGGX-UHFFFAOYSA-N
MW1050.28 g/mol
LogP3.44
Rot. Bonds22

About 1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine

1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine (PubChem CID 167464474) has the molecular formula C51H82F3N11O9 and a molecular weight of 1050.28 g/mol. Its IUPAC name is 1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine.

Molecular Properties

Compound Name1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine
PubChem CID167464474
Molecular FormulaC51H82F3N11O9
Molecular Weight1050.28 g/mol
Exact Mass1049.62
IUPAC Name1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine
SMILESCC(C)(C)NC1CCC(N2CCC(Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)CC1.CN.CN1CC(C=O)CC1=O.CNCCOCC=O.CNCCOCCC(=O)NCCOCCC=O.c1ccncc1
InChIInChI=1S/C23H30F3N5O.C11H22N2O4.C6H9NO2.C5H11NO2.C5H5N.CH5N/c1-22(2,3)30-15-5-7-16(8-6-15)31-11-10-19(21(31)32)29-20-17-12-14(23(24,25)26)4-9-18(17)27-13-28-20;1-12-4-9-17-8-3-11(15)13-5-10-16-7-2-6-14;1-7-3-5(4-8)2-6(7)9;1-6-2-4-8-5-3-7;1-2-4-6-5-3-1;1-2/h4,9,12-13,15-16,19,30H,5-8,10-11H2,1-3H3,(H,27,28,29);6,12H,2-5,7-10H2,1H3,(H,13,15);4-5H,2-3H2,1H3;3,6H,2,4-5H2,1H3;1-5H;2H2,1H3
InChIKeyNIBCLTBNRAMGGX-UHFFFAOYSA-N
XLogP3.44
TPSA261.43 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.28
LogP ≤ 53.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine?
The IUPAC name of 1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine (CID 167464474) is 1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine.
What is the SMILES notation for 1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine?
The canonical SMILES for 1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine is CC(C)(C)NC1CCC(N2CCC(Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)CC1.CN.CN1CC(C=O)CC1=O.CNCCOCC=O.CNCCOCCC(=O)NCCOCCC=O.c1ccncc1.
What is the InChIKey of 1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine?
The InChIKey is NIBCLTBNRAMGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O.C11H22N2O4.C6H9NO2.C5H11NO2.C5H5N.CH5N/c1-22(2,3)30-15-5-7-16(8-6-15)31-11-10-19(21(31)32)29-20-17-12-14(23(24,25)26)4-9-18(17)27-13-28-20;1-12-4-9-17-8-3-11(15)13-5-10-16-7-2-6-14;1-7-3-5(4-8)2-6(7)9;1-6-2-4-8-5-3-7;1-2-4-6-5-3-1;1-2/h4,9,12-13,15-16,19,30H,5-8,10-11H2,1-3H3,(H,27,28,29);6,12H,2-5,7-10H2,1H3,(H,13,15);4-5H,2-3H2,1H3;3,6H,2,4-5H2,1H3;1-5H;2H2,1H3.
What are the key properties of 1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine?
1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine has a molecular weight of 1050.28 g/mol, XLogP of 3.44, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylamino)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;methanamine;2-[2-(methylamino)ethoxy]acetaldehyde;3-[2-(methylamino)ethoxy]-N-[2-(3-oxopropoxy)ethyl]propanamide;1-methyl-5-oxopyrrolidine-3-carbaldehyde;pyridine is sourced from PubChem (CID 167464474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).