N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide

C27H25F2N3O2 — CID 12979291

IUPACN-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1)N1CCOCC1
InChIInChI=1S/C27H25F2N3O2/c28-22-2-1-3-23(29)26(22)25-13-12-24(31-25)20-6-4-18(5-7-20)19-8-10-21(11-9-19)30-27(33)32-14-16-34-17-15-32/h1-11,24H,12-17H2,(H,30,33)
InChIKeyMKFUFPMZNKDARV-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.82
Rot. Bonds4

About N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide

N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide (PubChem CID 12979291) has the molecular formula C27H25F2N3O2 and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide
PubChem CID12979291
Molecular FormulaC27H25F2N3O2
Molecular Weight461.51 g/mol
Exact Mass461.19
IUPAC NameN-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1)N1CCOCC1
InChIInChI=1S/C27H25F2N3O2/c28-22-2-1-3-23(29)26(22)25-13-12-24(31-25)20-6-4-18(5-7-20)19-8-10-21(11-9-19)30-27(33)32-14-16-34-17-15-32/h1-11,24H,12-17H2,(H,30,33)
InChIKeyMKFUFPMZNKDARV-UHFFFAOYSA-N
XLogP5.82
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide (CID 12979291) is N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide is O=C(Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1)N1CCOCC1.
What is the InChIKey of N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide?
The InChIKey is MKFUFPMZNKDARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O2/c28-22-2-1-3-23(29)26(22)25-13-12-24(31-25)20-6-4-18(5-7-20)19-8-10-21(11-9-19)30-27(33)32-14-16-34-17-15-32/h1-11,24H,12-17H2,(H,30,33).
What are the key properties of N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide?
N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 12979291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).