4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid

C20H17F3N6O4 — CID 68722290

IUPAC4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(Nc1cnc(N2CCN(C(=O)O)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C20H17F3N6O4/c21-20(22,23)15-14(27-17(33-15)12-4-2-1-3-5-12)16(30)26-13-10-24-18(25-11-13)28-6-8-29(9-7-28)19(31)32/h1-5,10-11H,6-9H2,(H,26,30)(H,31,32)
InChIKeyMOPVKGAZUVJBSD-UHFFFAOYSA-N
MW462.39 g/mol
LogP3.20
Rot. Bonds4

About 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid

4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 68722290) has the molecular formula C20H17F3N6O4 and a molecular weight of 462.39 g/mol. Its IUPAC name is 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID68722290
Molecular FormulaC20H17F3N6O4
Molecular Weight462.39 g/mol
Exact Mass462.13
IUPAC Name4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(Nc1cnc(N2CCN(C(=O)O)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C20H17F3N6O4/c21-20(22,23)15-14(27-17(33-15)12-4-2-1-3-5-12)16(30)26-13-10-24-18(25-11-13)28-6-8-29(9-7-28)19(31)32/h1-5,10-11H,6-9H2,(H,26,30)(H,31,32)
InChIKeyMOPVKGAZUVJBSD-UHFFFAOYSA-N
XLogP3.20
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

N-(6-morpholin-4-yl-3-pyridinyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 16757011
prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 58431663
ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 59185671
4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 52937057
N-[6-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 86632274
cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 25119014
N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 52936954
trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride
CID 44628950
4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid
CID 174652277
1-[2-oxo-2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]cyclohexane-1-carboxylic acid
CID 59185679
methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate
CID 66738337
trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 66738756

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 68722290) is 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid is O=C(Nc1cnc(N2CCN(C(=O)O)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.
What is the InChIKey of 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is MOPVKGAZUVJBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O4/c21-20(22,23)15-14(27-17(33-15)12-4-2-1-3-5-12)16(30)26-13-10-24-18(25-11-13)28-6-8-29(9-7-28)19(31)32/h1-5,10-11H,6-9H2,(H,26,30)(H,31,32).
What are the key properties of 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid?
4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 462.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68722290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).