5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide

C43H45FN2O4 — CID 46917353

IUPAC5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide
SMILESC=CCOC1C[C@H](OCc2ccccc2)C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O1
InChIInChI=1S/C43H45FN2O4/c1-4-26-48-38-28-37(49-29-31-14-8-5-9-15-31)27-36(50-38)24-25-46-41(30(2)3)40(43(47)45-35-18-12-7-13-19-35)39(32-16-10-6-11-17-32)42(46)33-20-22-34(44)23-21-33/h4-23,30,36-38H,1,24-29H2,2-3H3,(H,45,47)/t36-,37-,38?/m1/s1
InChIKeyRFBDJMVSIWLFFC-QCUZFKLTSA-N
MW672.84 g/mol
LogP10.02
Rot. Bonds14

About 5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide

5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 46917353) has the molecular formula C43H45FN2O4 and a molecular weight of 672.84 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID46917353
Molecular FormulaC43H45FN2O4
Molecular Weight672.84 g/mol
Exact Mass672.34
IUPAC Name5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide
SMILESC=CCOC1C[C@H](OCc2ccccc2)C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O1
InChIInChI=1S/C43H45FN2O4/c1-4-26-48-38-28-37(49-29-31-14-8-5-9-15-31)27-36(50-38)24-25-46-41(30(2)3)40(43(47)45-35-18-12-7-13-19-35)39(32-16-10-6-11-17-32)42(46)33-20-22-34(44)23-21-33/h4-23,30,36-38H,1,24-29H2,2-3H3,(H,45,47)/t36-,37-,38?/m1/s1
InChIKeyRFBDJMVSIWLFFC-QCUZFKLTSA-N
XLogP10.02
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.84
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide (CID 46917353) is 5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide is C=CCOC1C[C@H](OCc2ccccc2)C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O1.
What is the InChIKey of 5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is RFBDJMVSIWLFFC-QCUZFKLTSA-N. The full InChI is InChI=1S/C43H45FN2O4/c1-4-26-48-38-28-37(49-29-31-14-8-5-9-15-31)27-36(50-38)24-25-46-41(30(2)3)40(43(47)45-35-18-12-7-13-19-35)39(32-16-10-6-11-17-32)42(46)33-20-22-34(44)23-21-33/h4-23,30,36-38H,1,24-29H2,2-3H3,(H,45,47)/t36-,37-,38?/m1/s1.
What are the key properties of 5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide?
5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 672.84 g/mol, XLogP of 10.02, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 46917353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).