[2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

C26H23F3N4O4 — CID 22317462

IUPAC[2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-c2ccnc(N3CCCC3)c2)c1
InChIInChI=1S/C26H23F3N4O4/c27-26(28,29)19-6-7-20(32-25(36)37)21(14-19)31-24(35)15-22(34)18-5-3-4-16(12-18)17-8-9-30-23(13-17)33-10-1-2-11-33/h3-9,12-14,32H,1-2,10-11,15H2,(H,31,35)(H,36,37)
InChIKeyFOFCSDPUKGPIHM-UHFFFAOYSA-N
MW512.49 g/mol
LogP5.67
Rot. Bonds7

About [2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

[2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317462) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is [2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID22317462
Molecular FormulaC26H23F3N4O4
Molecular Weight512.49 g/mol
Exact Mass512.17
IUPAC Name[2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-c2ccnc(N3CCCC3)c2)c1
InChIInChI=1S/C26H23F3N4O4/c27-26(28,29)19-6-7-20(32-25(36)37)21(14-19)31-24(35)15-22(34)18-5-3-4-16(12-18)17-8-9-30-23(13-17)33-10-1-2-11-33/h3-9,12-14,32H,1-2,10-11,15H2,(H,31,35)(H,36,37)
InChIKeyFOFCSDPUKGPIHM-UHFFFAOYSA-N
XLogP5.67
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317242
[2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317290
[2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317153
[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317322
[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317326
[5-chloro-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317163
[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22317607
[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
CID 22317353
tert-butyl N-[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]carbamate
CID 86589507
tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-yl-4-pyridinyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589463
3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide
CID 141074285
[4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317285

Frequently Asked Questions

What is the IUPAC name of [2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317462) is [2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is O=C(O)Nc1ccc(C(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-c2ccnc(N3CCCC3)c2)c1.
What is the InChIKey of [2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is FOFCSDPUKGPIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4/c27-26(28,29)19-6-7-20(32-25(36)37)21(14-19)31-24(35)15-22(34)18-5-3-4-16(12-18)17-8-9-30-23(13-17)33-10-1-2-11-33/h3-9,12-14,32H,1-2,10-11,15H2,(H,31,35)(H,36,37).
What are the key properties of [2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
[2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 512.49 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).