4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid

C28H22F3N3O5 — CID 46833514

IUPAC4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC[C@H](Oc3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C28H22F3N3O5/c29-28(30,31)24-23(33-26(39-24)17-4-2-1-3-5-17)25(35)32-19-8-12-21(13-9-19)38-22-14-15-34(16-22)20-10-6-18(7-11-20)27(36)37/h1-13,22H,14-16H2,(H,32,35)(H,36,37)/t22-/m0/s1
InChIKeyYSSGWMIUYKMVDU-QFIPXVFZSA-N
MW537.49 g/mol
LogP5.97
Rot. Bonds7

About 4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid

4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid (PubChem CID 46833514) has the molecular formula C28H22F3N3O5 and a molecular weight of 537.49 g/mol. Its IUPAC name is 4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid
PubChem CID46833514
Molecular FormulaC28H22F3N3O5
Molecular Weight537.49 g/mol
Exact Mass537.15
IUPAC Name4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC[C@H](Oc3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C28H22F3N3O5/c29-28(30,31)24-23(33-26(39-24)17-4-2-1-3-5-17)25(35)32-19-8-12-21(13-9-19)38-22-14-15-34(16-22)20-10-6-18(7-11-20)27(36)37/h1-13,22H,14-16H2,(H,32,35)(H,36,37)/t22-/m0/s1
InChIKeyYSSGWMIUYKMVDU-QFIPXVFZSA-N
XLogP5.97
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid
CID 25120425
N-[5-[(3S)-3-methoxypyrrolidin-1-yl]-2-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301365
2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid
CID 25122928
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
methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate
CID 66738337
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
N-[6-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301432
N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 52936954
trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate
CID 66738301
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
N-[4-[1-(3,4-dihydroxycyclopentanecarbonyl)piperidin-4-yl]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 66738193
N-(6-morpholin-4-yl-3-pyridinyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 16757011

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid (CID 46833514) is 4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CC[C@H](Oc3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid?
The InChIKey is YSSGWMIUYKMVDU-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H22F3N3O5/c29-28(30,31)24-23(33-26(39-24)17-4-2-1-3-5-17)25(35)32-19-8-12-21(13-9-19)38-22-14-15-34(16-22)20-10-6-18(7-11-20)27(36)37/h1-13,22H,14-16H2,(H,32,35)(H,36,37)/t22-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid?
4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid has a molecular weight of 537.49 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 46833514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).