propan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate

C23H27F3N2O3 — CID 134532643

IUPACpropan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1CNC1CCC(c2ccccc2)N1C(=O)OC(C)C
InChIInChI=1S/C23H27F3N2O3/c1-15(2)31-22(29)28-19(16-7-5-4-6-8-16)11-12-21(28)27-14-17-9-10-18(23(24,25)26)13-20(17)30-3/h4-10,13,15,19,21,27H,11-12,14H2,1-3H3
InChIKeyHTFACNXJECTYFD-UHFFFAOYSA-N
MW436.47 g/mol
LogP5.51
Rot. Bonds6

About propan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate

propan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate (PubChem CID 134532643) has the molecular formula C23H27F3N2O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is propan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate
PubChem CID134532643
Molecular FormulaC23H27F3N2O3
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Namepropan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1CNC1CCC(c2ccccc2)N1C(=O)OC(C)C
InChIInChI=1S/C23H27F3N2O3/c1-15(2)31-22(29)28-19(16-7-5-4-6-8-16)11-12-21(28)27-14-17-9-10-18(23(24,25)26)13-20(17)30-3/h4-10,13,15,19,21,27H,11-12,14H2,1-3H3
InChIKeyHTFACNXJECTYFD-UHFFFAOYSA-N
XLogP5.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate (CID 134532643) is propan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate is COc1cc(C(F)(F)F)ccc1CNC1CCC(c2ccccc2)N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate?
The InChIKey is HTFACNXJECTYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3/c1-15(2)31-22(29)28-19(16-7-5-4-6-8-16)11-12-21(28)27-14-17-9-10-18(23(24,25)26)13-20(17)30-3/h4-10,13,15,19,21,27H,11-12,14H2,1-3H3.
What are the key properties of propan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate?
propan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate has a molecular weight of 436.47 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134532643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).