9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide

C34H44N3O2P3 — CID 147630946

IUPAC9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide
SMILESO=C(CCc1ccccc1)NC1CCN(CCCCC2(C(=O)NCC(P)(P)P)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C34H44N3O2P3/c38-31(17-16-25-10-2-1-3-11-25)36-26-18-22-37(23-19-26)21-9-8-20-33(32(39)35-24-34(40,41)42)29-14-6-4-12-27(29)28-13-5-7-15-30(28)33/h1-7,10-15,26H,8-9,16-24,40-42H2,(H,35,39)(H,36,38)
InChIKeyGFRXCZSPNKBQBI-UHFFFAOYSA-N
MW619.67 g/mol
LogP5.73
Rot. Bonds12

About 9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide

9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide (PubChem CID 147630946) has the molecular formula C34H44N3O2P3 and a molecular weight of 619.67 g/mol. Its IUPAC name is 9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide
PubChem CID147630946
Molecular FormulaC34H44N3O2P3
Molecular Weight619.67 g/mol
Exact Mass619.26
IUPAC Name9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide
SMILESO=C(CCc1ccccc1)NC1CCN(CCCCC2(C(=O)NCC(P)(P)P)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C34H44N3O2P3/c38-31(17-16-25-10-2-1-3-11-25)36-26-18-22-37(23-19-26)21-9-8-20-33(32(39)35-24-34(40,41)42)29-14-6-4-12-27(29)28-13-5-7-15-30(28)33/h1-7,10-15,26H,8-9,16-24,40-42H2,(H,35,39)(H,36,38)
InChIKeyGFRXCZSPNKBQBI-UHFFFAOYSA-N
XLogP5.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.67
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide
CID 163532707
9-[4-[4-(pentanoylamino)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54156865
9-[4-[4-[(2-hydroxybenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 162576696
4-phenyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-2-carboxamide
CID 19705141
9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
3-phenyl-N-(1-prop-2-enylpiperidin-4-yl)propanamide
CID 51081790
9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 19705176
N-(1-ethylpiperidin-4-yl)-4-phenylbutanamide
CID 17250229
N-[1-(3-chloropropanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 108561867
N-(1-benzoylpiperidin-4-yl)-3-phenylpropanamide
CID 46464328
2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate
CID 57148250
benzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 162547713

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide?
The IUPAC name of 9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide (CID 147630946) is 9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide is O=C(CCc1ccccc1)NC1CCN(CCCCC2(C(=O)NCC(P)(P)P)c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide?
The InChIKey is GFRXCZSPNKBQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N3O2P3/c38-31(17-16-25-10-2-1-3-11-25)36-26-18-22-37(23-19-26)21-9-8-20-33(32(39)35-24-34(40,41)42)29-14-6-4-12-27(29)28-13-5-7-15-30(28)33/h1-7,10-15,26H,8-9,16-24,40-42H2,(H,35,39)(H,36,38).
What are the key properties of 9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide?
9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide has a molecular weight of 619.67 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide is sourced from PubChem (CID 147630946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).