4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide

C29H35F4N5O3 — CID 123551555

IUPAC4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CC(F)CN1C1OC1c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1
InChIInChI=1S/C29H35F4N5O3/c30-21-12-23(26(34)39)38(15-21)27-25(41-27)20-4-2-19(3-5-20)22-13-36-24(14-35-22)40-16-18-6-10-37(11-7-18)17-28(8-1-9-28)29(31,32)33/h2-5,13-14,18,21,23,25,27H,1,6-12,15-17H2,(H2,34,39)
InChIKeyLDPZAUPKXPLEJN-UHFFFAOYSA-N
MW577.62 g/mol
LogP4.26
Rot. Bonds9

About 4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide

4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide (PubChem CID 123551555) has the molecular formula C29H35F4N5O3 and a molecular weight of 577.62 g/mol. Its IUPAC name is 4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide
PubChem CID123551555
Molecular FormulaC29H35F4N5O3
Molecular Weight577.62 g/mol
Exact Mass577.27
IUPAC Name4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CC(F)CN1C1OC1c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1
InChIInChI=1S/C29H35F4N5O3/c30-21-12-23(26(34)39)38(15-21)27-25(41-27)20-4-2-19(3-5-20)22-13-36-24(14-35-22)40-16-18-6-10-37(11-7-18)17-28(8-1-9-28)29(31,32)33/h2-5,13-14,18,21,23,25,27H,1,6-12,15-17H2,(H2,34,39)
InChIKeyLDPZAUPKXPLEJN-UHFFFAOYSA-N
XLogP4.26
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.62
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide (CID 123551555) is 4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide is NC(=O)C1CC(F)CN1C1OC1c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1.
What is the InChIKey of 4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LDPZAUPKXPLEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F4N5O3/c30-21-12-23(26(34)39)38(15-21)27-25(41-27)20-4-2-19(3-5-20)22-13-36-24(14-35-22)40-16-18-6-10-37(11-7-18)17-28(8-1-9-28)29(31,32)33/h2-5,13-14,18,21,23,25,27H,1,6-12,15-17H2,(H2,34,39).
What are the key properties of 4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide?
4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 577.62 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[3-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]oxiran-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123551555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).