2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C27H19F3N3O4P — CID 89378871

IUPAC2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESC=PC(=O)[C@H](Cc1ccncc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C27H19F3N3O4P/c1-38-26(37)23(11-15-7-9-31-10-8-15)33-24(34)22-14-20(25(35)36)19-13-17(5-6-21(19)32-22)16-3-2-4-18(12-16)27(28,29)30/h2-10,12-14,23H,1,11H2,(H,33,34)(H,35,36)/t23-/m0/s1
InChIKeyBJWZNIHQDSSUNX-QHCPKHFHSA-N
MW537.43 g/mol
LogP5.26
Rot. Bonds8

About 2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 89378871) has the molecular formula C27H19F3N3O4P and a molecular weight of 537.43 g/mol. Its IUPAC name is 2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID89378871
Molecular FormulaC27H19F3N3O4P
Molecular Weight537.43 g/mol
Exact Mass537.11
IUPAC Name2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESC=PC(=O)[C@H](Cc1ccncc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C27H19F3N3O4P/c1-38-26(37)23(11-15-7-9-31-10-8-15)33-24(34)22-14-20(25(35)36)19-13-17(5-6-21(19)32-22)16-3-2-4-18(12-16)27(28,29)30/h2-10,12-14,23H,1,11H2,(H,33,34)(H,35,36)/t23-/m0/s1
InChIKeyBJWZNIHQDSSUNX-QHCPKHFHSA-N
XLogP5.26
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.43
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-methoxy-1-oxo-3-pyridin-4-ylpropan-2-yl)carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622920
2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622988
2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 25026176
6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid
CID 163596942
2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid
CID 71028741
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
6-acetamido-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 18073448
2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
CID 25025572
(2R)-2-[(2-phenylmethoxybenzoyl)amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 118722738
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717817

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 89378871) is 2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is C=PC(=O)[C@H](Cc1ccncc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1.
What is the InChIKey of 2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is BJWZNIHQDSSUNX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H19F3N3O4P/c1-38-26(37)23(11-15-7-9-31-10-8-15)33-24(34)22-14-20(25(35)36)19-13-17(5-6-21(19)32-22)16-3-2-4-18(12-16)27(28,29)30/h2-10,12-14,23H,1,11H2,(H,33,34)(H,35,36)/t23-/m0/s1.
What are the key properties of 2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 537.43 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 89378871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).