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

C34H35FN2O4 — CID 163699543

IUPAC1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESC=C1C[C@@H](O)C(O)OC1CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C34H35FN2O4/c1-21(2)31-30(33(39)36-26-12-8-5-9-13-26)29(23-10-6-4-7-11-23)32(24-14-16-25(35)17-15-24)37(31)19-18-28-22(3)20-27(38)34(40)41-28/h4-17,21,27-28,34,38,40H,3,18-20H2,1-2H3,(H,36,39)/t27-,28?,34?/m1/s1
InChIKeyJZUSRLXLVLEYEB-QOHVGFNKSA-N
MW554.66 g/mol
LogP6.75
Rot. Bonds8

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

1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 163699543) has the molecular formula C34H35FN2O4 and a molecular weight of 554.66 g/mol. Its IUPAC name is 1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID163699543
Molecular FormulaC34H35FN2O4
Molecular Weight554.66 g/mol
Exact Mass554.26
IUPAC Name1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESC=C1C[C@@H](O)C(O)OC1CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C34H35FN2O4/c1-21(2)31-30(33(39)36-26-12-8-5-9-13-26)29(23-10-6-4-7-11-23)32(24-14-16-25(35)17-15-24)37(31)19-18-28-22(3)20-27(38)34(40)41-28/h4-17,21,27-28,34,38,40H,3,18-20H2,1-2H3,(H,36,39)/t27-,28?,34?/m1/s1
InChIKeyJZUSRLXLVLEYEB-QOHVGFNKSA-N
XLogP6.75
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 163699543) is 1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is C=C1C[C@@H](O)C(O)OC1CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.
What is the InChIKey of 1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is JZUSRLXLVLEYEB-QOHVGFNKSA-N. The full InChI is InChI=1S/C34H35FN2O4/c1-21(2)31-30(33(39)36-26-12-8-5-9-13-26)29(23-10-6-4-7-11-23)32(24-14-16-25(35)17-15-24)37(31)19-18-28-22(3)20-27(38)34(40)41-28/h4-17,21,27-28,34,38,40H,3,18-20H2,1-2H3,(H,36,39)/t27-,28?,34?/m1/s1.
What are the key properties of 1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 554.66 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 163699543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).