ethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C24H21F6N5O5 — CID 25118300

IUPACethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](Nc2ccc(NC(=O)c3nc(-c4ccccc4OC(F)(F)F)oc3C(F)(F)F)cn2)C1
InChIInChI=1S/C24H21F6N5O5/c1-2-38-22(37)35-10-9-14(12-35)32-17-8-7-13(11-31-17)33-20(36)18-19(23(25,26)27)39-21(34-18)15-5-3-4-6-16(15)40-24(28,29)30/h3-8,11,14H,2,9-10,12H2,1H3,(H,31,32)(H,33,36)/t14-/m0/s1
InChIKeyRHRJDXCKSLXRPS-AWEZNQCLSA-N
MW573.45 g/mol
LogP5.55
Rot. Bonds7

About ethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

ethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 25118300) has the molecular formula C24H21F6N5O5 and a molecular weight of 573.45 g/mol. Its IUPAC name is ethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID25118300
Molecular FormulaC24H21F6N5O5
Molecular Weight573.45 g/mol
Exact Mass573.14
IUPAC Nameethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](Nc2ccc(NC(=O)c3nc(-c4ccccc4OC(F)(F)F)oc3C(F)(F)F)cn2)C1
InChIInChI=1S/C24H21F6N5O5/c1-2-38-22(37)35-10-9-14(12-35)32-17-8-7-13(11-31-17)33-20(36)18-19(23(25,26)27)39-21(34-18)15-5-3-4-6-16(15)40-24(28,29)30/h3-8,11,14H,2,9-10,12H2,1H3,(H,31,32)(H,33,36)/t14-/m0/s1
InChIKeyRHRJDXCKSLXRPS-AWEZNQCLSA-N
XLogP5.55
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.45
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 25118300) is ethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@H](Nc2ccc(NC(=O)c3nc(-c4ccccc4OC(F)(F)F)oc3C(F)(F)F)cn2)C1.
What is the InChIKey of ethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is RHRJDXCKSLXRPS-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21F6N5O5/c1-2-38-22(37)35-10-9-14(12-35)32-17-8-7-13(11-31-17)33-20(36)18-19(23(25,26)27)39-21(34-18)15-5-3-4-6-16(15)40-24(28,29)30/h3-8,11,14H,2,9-10,12H2,1H3,(H,31,32)(H,33,36)/t14-/m0/s1.
What are the key properties of ethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
ethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 573.45 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25118300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).