4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid

C25H26F3N5O5 — CID 175809488

IUPAC4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid
SMILESCOc1cc2nc(NC(C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)ncc2cc1C1CCN(C(=O)O)C(C)C1
InChIInChI=1S/C25H26F3N5O5/c1-13-6-15(4-5-32(13)24(34)35)20-9-17-12-29-23(31-21(17)11-22(20)38-3)30-14(2)16-7-18(25(26,27)28)10-19(8-16)33(36)37/h7-15H,4-6H2,1-3H3,(H,34,35)(H,29,30,31)
InChIKeyYFJYPVLEWDXDNF-UHFFFAOYSA-N
MW533.51 g/mol
LogP5.98
Rot. Bonds6

About 4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid

4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid (PubChem CID 175809488) has the molecular formula C25H26F3N5O5 and a molecular weight of 533.51 g/mol. Its IUPAC name is 4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid
PubChem CID175809488
Molecular FormulaC25H26F3N5O5
Molecular Weight533.51 g/mol
Exact Mass533.19
IUPAC Name4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid
SMILESCOc1cc2nc(NC(C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)ncc2cc1C1CCN(C(=O)O)C(C)C1
InChIInChI=1S/C25H26F3N5O5/c1-13-6-15(4-5-32(13)24(34)35)20-9-17-12-29-23(31-21(17)11-22(20)38-3)30-14(2)16-7-18(25(26,27)28)10-19(8-16)33(36)37/h7-15H,4-6H2,1-3H3,(H,34,35)(H,29,30,31)
InChIKeyYFJYPVLEWDXDNF-UHFFFAOYSA-N
XLogP5.98
TPSA130.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid
CID 175810654
9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 174210912
7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine
CID 175748878
2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 169132985
2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 166065008
2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 166476505
2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol
CID 166476367
4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid
CID 174211152
7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine
CID 163795756
dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate
CID 175390914
3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine
CID 170171216
8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine
CID 174222641

Frequently Asked Questions

What is the IUPAC name of 4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid (CID 175809488) is 4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid is COc1cc2nc(NC(C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)ncc2cc1C1CCN(C(=O)O)C(C)C1.
What is the InChIKey of 4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid?
The InChIKey is YFJYPVLEWDXDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O5/c1-13-6-15(4-5-32(13)24(34)35)20-9-17-12-29-23(31-21(17)11-22(20)38-3)30-14(2)16-7-18(25(26,27)28)10-19(8-16)33(36)37/h7-15H,4-6H2,1-3H3,(H,34,35)(H,29,30,31).
What are the key properties of 4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid?
4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 533.51 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 175809488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).