(3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide

C33H31F2NO3S — CID 88526290

IUPAC(3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide
SMILESC[C@@H](NC(=O)C[C@H](O)C[C@H](O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1cccs1)c1ccccc1
InChIInChI=1S/C33H31F2NO3S/c1-22(23-6-3-2-4-7-23)36-32(39)21-29(38)20-28(37)17-18-30(31-8-5-19-40-31)33(24-9-13-26(34)14-10-24)25-11-15-27(35)16-12-25/h2-19,22,28-29,37-38H,20-21H2,1H3,(H,36,39)/b18-17+/t22-,28-,29-/m1/s1
InChIKeyPSNXVFFNDQIVNZ-PFDSSHEBSA-N
MW559.68 g/mol
LogP6.92
Rot. Bonds11

About (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide

(3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide (PubChem CID 88526290) has the molecular formula C33H31F2NO3S and a molecular weight of 559.68 g/mol. Its IUPAC name is (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide.

Molecular Properties

Compound Name(3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide
PubChem CID88526290
Molecular FormulaC33H31F2NO3S
Molecular Weight559.68 g/mol
Exact Mass559.20
IUPAC Name(3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide
SMILESC[C@@H](NC(=O)C[C@H](O)C[C@H](O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1cccs1)c1ccccc1
InChIInChI=1S/C33H31F2NO3S/c1-22(23-6-3-2-4-7-23)36-32(39)21-29(38)20-28(37)17-18-30(31-8-5-19-40-31)33(24-9-13-26(34)14-10-24)25-11-15-27(35)16-12-25/h2-19,22,28-29,37-38H,20-21H2,1H3,(H,36,39)/b18-17+/t22-,28-,29-/m1/s1
InChIKeyPSNXVFFNDQIVNZ-PFDSSHEBSA-N
XLogP6.92
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide with MolForge

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Related Compounds

4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide
CID 2704695
(3S,5S)-3,5-dihydroxy-N-[(1S)-1-phenylethyl]hexanamide;yttrium
CID 59712847
(3S)-3-amino-3-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]propanamide
CID 122368235
(3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid
CID 15077087
(3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate
CID 91928898
3-(4-fluorophenyl)-N-(1-phenylethyl)propanamide
CID 47112649
methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 54339433
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2386889
2-oxo-N-(1-phenylethyl)-2-thiophen-2-ylacetamide
CID 82121215
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-phenoxybutanamide
CID 94330096
2-(benzhydrylamino)-N-[1-(4-fluorophenyl)ethyl]acetamide;oxalic acid
CID 42913580
5-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-methyl-5-oxopentanoic acid
CID 81351821

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide?
The IUPAC name of (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide (CID 88526290) is (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide.
What is the SMILES notation for (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide?
The canonical SMILES for (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide is C[C@@H](NC(=O)C[C@H](O)C[C@H](O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1cccs1)c1ccccc1.
What is the InChIKey of (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide?
The InChIKey is PSNXVFFNDQIVNZ-PFDSSHEBSA-N. The full InChI is InChI=1S/C33H31F2NO3S/c1-22(23-6-3-2-4-7-23)36-32(39)21-29(38)20-28(37)17-18-30(31-8-5-19-40-31)33(24-9-13-26(34)14-10-24)25-11-15-27(35)16-12-25/h2-19,22,28-29,37-38H,20-21H2,1H3,(H,36,39)/b18-17+/t22-,28-,29-/m1/s1.
What are the key properties of (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide?
(3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide has a molecular weight of 559.68 g/mol, XLogP of 6.92, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-N-[(1R)-1-phenylethyl]-8-thiophen-2-ylnona-6,8-dienamide is sourced from PubChem (CID 88526290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).