methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate

C25H27F4N3O5 — CID 118008058

IUPACmethyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CC(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27F4N3O5/c1-24(2,3)37-23(35)32-13-17(26)10-20(32)21(33)31-11-15-9-19(30-12-18(15)22(34)36-4)14-5-7-16(8-6-14)25(27,28)29/h5-9,12,17,20H,10-11,13H2,1-4H3,(H,31,33)
InChIKeyXBEJHQOTTHDPPX-UHFFFAOYSA-N
MW525.50 g/mol
LogP4.52
Rot. Bonds5

About methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate

methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate (PubChem CID 118008058) has the molecular formula C25H27F4N3O5 and a molecular weight of 525.50 g/mol. Its IUPAC name is methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
PubChem CID118008058
Molecular FormulaC25H27F4N3O5
Molecular Weight525.50 g/mol
Exact Mass525.19
IUPAC Namemethyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CC(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27F4N3O5/c1-24(2,3)37-23(35)32-13-17(26)10-20(32)21(33)31-11-15-9-19(30-12-18(15)22(34)36-4)14-5-7-16(8-6-14)25(27,28)29/h5-9,12,17,20H,10-11,13H2,1-4H3,(H,31,33)
InChIKeyXBEJHQOTTHDPPX-UHFFFAOYSA-N
XLogP4.52
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate (CID 118008058) is methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate is COC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CC(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The InChIKey is XBEJHQOTTHDPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O5/c1-24(2,3)37-23(35)32-13-17(26)10-20(32)21(33)31-11-15-9-19(30-12-18(15)22(34)36-4)14-5-7-16(8-6-14)25(27,28)29/h5-9,12,17,20H,10-11,13H2,1-4H3,(H,31,33).
What are the key properties of methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate has a molecular weight of 525.50 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 118008058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).