ethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate

C24H23F3N4O4 — CID 25119363

IUPACethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](Oc2ccc(NC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)cc2)C1
InChIInChI=1S/C24H23F3N4O4/c1-2-34-23(33)30-13-12-19(14-30)35-18-10-8-16(9-11-18)28-22(32)20-15-31(17-6-4-3-5-7-17)29-21(20)24(25,26)27/h3-11,15,19H,2,12-14H2,1H3,(H,28,32)/t19-/m0/s1
InChIKeyVPIIMEKIVFENNY-IBGZPJMESA-N
MW488.47 g/mol
LogP4.75
Rot. Bonds6

About ethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate

ethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 25119363) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is ethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate
PubChem CID25119363
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Nameethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](Oc2ccc(NC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)cc2)C1
InChIInChI=1S/C24H23F3N4O4/c1-2-34-23(33)30-13-12-19(14-30)35-18-10-8-16(9-11-18)28-22(32)20-15-31(17-6-4-3-5-7-17)29-21(20)24(25,26)27/h3-11,15,19H,2,12-14H2,1H3,(H,28,32)/t19-/m0/s1
InChIKeyVPIIMEKIVFENNY-IBGZPJMESA-N
XLogP4.75
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate (CID 25119363) is ethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@H](Oc2ccc(NC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)cc2)C1.
What is the InChIKey of ethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is VPIIMEKIVFENNY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-2-34-23(33)30-13-12-19(14-30)35-18-10-8-16(9-11-18)28-22(32)20-15-31(17-6-4-3-5-7-17)29-21(20)24(25,26)27/h3-11,15,19H,2,12-14H2,1H3,(H,28,32)/t19-/m0/s1.
What are the key properties of ethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate?
ethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 488.47 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25119363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).