2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid

C31H35F4N5O6 — CID 178097917

IUPAC2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid
SMILESCc1nc2cc(C(F)(F)F)c(CN(C)c3ccc(C(=O)N4CCC(F)C(NC(=O)OC(C)(C)C)C4)cc3)cc2c(=O)n1CC(=O)O
InChIInChI=1S/C31H35F4N5O6/c1-17-36-24-13-22(31(33,34)35)19(12-21(24)28(44)40(17)16-26(41)42)14-38(5)20-8-6-18(7-9-20)27(43)39-11-10-23(32)25(15-39)37-29(45)46-30(2,3)4/h6-9,12-13,23,25H,10-11,14-16H2,1-5H3,(H,37,45)(H,41,42)
InChIKeyAFNDZXYQGUFJPP-UHFFFAOYSA-N
MW649.64 g/mol
LogP4.52
Rot. Bonds7

About 2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid

2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid (PubChem CID 178097917) has the molecular formula C31H35F4N5O6 and a molecular weight of 649.64 g/mol. Its IUPAC name is 2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid
PubChem CID178097917
Molecular FormulaC31H35F4N5O6
Molecular Weight649.64 g/mol
Exact Mass649.25
IUPAC Name2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid
SMILESCc1nc2cc(C(F)(F)F)c(CN(C)c3ccc(C(=O)N4CCC(F)C(NC(=O)OC(C)(C)C)C4)cc3)cc2c(=O)n1CC(=O)O
InChIInChI=1S/C31H35F4N5O6/c1-17-36-24-13-22(31(33,34)35)19(12-21(24)28(44)40(17)16-26(41)42)14-38(5)20-8-6-18(7-9-20)27(43)39-11-10-23(32)25(15-39)37-29(45)46-30(2,3)4/h6-9,12-13,23,25H,10-11,14-16H2,1-5H3,(H,37,45)(H,41,42)
InChIKeyAFNDZXYQGUFJPP-UHFFFAOYSA-N
XLogP4.52
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid (CID 178097917) is 2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid is Cc1nc2cc(C(F)(F)F)c(CN(C)c3ccc(C(=O)N4CCC(F)C(NC(=O)OC(C)(C)C)C4)cc3)cc2c(=O)n1CC(=O)O.
What is the InChIKey of 2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid?
The InChIKey is AFNDZXYQGUFJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N5O6/c1-17-36-24-13-22(31(33,34)35)19(12-21(24)28(44)40(17)16-26(41)42)14-38(5)20-8-6-18(7-9-20)27(43)39-11-10-23(32)25(15-39)37-29(45)46-30(2,3)4/h6-9,12-13,23,25H,10-11,14-16H2,1-5H3,(H,37,45)(H,41,42).
What are the key properties of 2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid?
2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid has a molecular weight of 649.64 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid is sourced from PubChem (CID 178097917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).