N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide

C27H33FN2O4 — CID 10139977

IUPACN-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide
SMILESCOC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)N4C(C)C=CC4C)cc3)c2)CCOCC1
InChIInChI=1S/C27H33FN2O4/c1-19-5-6-20(2)30(19)26(31)29(3)24-9-7-21(8-10-24)18-34-25-16-22(15-23(28)17-25)27(32-4)11-13-33-14-12-27/h5-10,15-17,19-20H,11-14,18H2,1-4H3
InChIKeyOBTZQRXCLBOCCL-UHFFFAOYSA-N
MW468.57 g/mol
LogP5.26
Rot. Bonds6

About N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide

N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide (PubChem CID 10139977) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide
PubChem CID10139977
Molecular FormulaC27H33FN2O4
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC NameN-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide
SMILESCOC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)N4C(C)C=CC4C)cc3)c2)CCOCC1
InChIInChI=1S/C27H33FN2O4/c1-19-5-6-20(2)30(19)26(31)29(3)24-9-7-21(8-10-24)18-34-25-16-22(15-23(28)17-25)27(32-4)11-13-33-14-12-27/h5-10,15-17,19-20H,11-14,18H2,1-4H3
InChIKeyOBTZQRXCLBOCCL-UHFFFAOYSA-N
XLogP5.26
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide (CID 10139977) is N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide is COC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)N4C(C)C=CC4C)cc3)c2)CCOCC1.
What is the InChIKey of N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is OBTZQRXCLBOCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O4/c1-19-5-6-20(2)30(19)26(31)29(3)24-9-7-21(8-10-24)18-34-25-16-22(15-23(28)17-25)27(32-4)11-13-33-14-12-27/h5-10,15-17,19-20H,11-14,18H2,1-4H3.
What are the key properties of N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide?
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 468.57 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 10139977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).