4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide

C30H43FN2O4 — CID 91531453

IUPAC4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide
SMILESCOc1cc(C(C)NC2CCC(c3ccc(C(=O)NCCCC(CCO)CCCO)cc3)C2)ccc1F
InChIInChI=1S/C30H43FN2O4/c1-21(25-12-14-28(31)29(20-25)37-2)33-27-13-11-26(19-27)23-7-9-24(10-8-23)30(36)32-16-3-5-22(15-18-35)6-4-17-34/h7-10,12,14,20-22,26-27,33-35H,3-6,11,13,15-19H2,1-2H3,(H,32,36)
InChIKeyFRHSVTNFNAZJNU-UHFFFAOYSA-N
MW514.68 g/mol
LogP5.10
Rot. Bonds15

About 4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide

4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide (PubChem CID 91531453) has the molecular formula C30H43FN2O4 and a molecular weight of 514.68 g/mol. Its IUPAC name is 4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide.

Molecular Properties

Compound Name4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide
PubChem CID91531453
Molecular FormulaC30H43FN2O4
Molecular Weight514.68 g/mol
Exact Mass514.32
IUPAC Name4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide
SMILESCOc1cc(C(C)NC2CCC(c3ccc(C(=O)NCCCC(CCO)CCCO)cc3)C2)ccc1F
InChIInChI=1S/C30H43FN2O4/c1-21(25-12-14-28(31)29(20-25)37-2)33-27-13-11-26(19-27)23-7-9-24(10-8-23)30(36)32-16-3-5-22(15-18-35)6-4-17-34/h7-10,12,14,20-22,26-27,33-35H,3-6,11,13,15-19H2,1-2H3,(H,32,36)
InChIKeyFRHSVTNFNAZJNU-UHFFFAOYSA-N
XLogP5.10
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide
CID 91357944
cis-(1S,3R)-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-3-phenylcyclopentan-1-amine
CID 90768102
4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
CID 91582215
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine
CID 75298646
N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide
CID 68753129
4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide
CID 90261013
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine
CID 77361988
1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone
CID 147328914
[4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 159592094
methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate
CID 68779930
4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 91358219
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-1-methylpyrrolidin-3-amine
CID 82994281

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide?
The IUPAC name of 4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide (CID 91531453) is 4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide.
What is the SMILES notation for 4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide?
The canonical SMILES for 4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide is COc1cc(C(C)NC2CCC(c3ccc(C(=O)NCCCC(CCO)CCCO)cc3)C2)ccc1F.
What is the InChIKey of 4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide?
The InChIKey is FRHSVTNFNAZJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN2O4/c1-21(25-12-14-28(31)29(20-25)37-2)33-27-13-11-26(19-27)23-7-9-24(10-8-23)30(36)32-16-3-5-22(15-18-35)6-4-17-34/h7-10,12,14,20-22,26-27,33-35H,3-6,11,13,15-19H2,1-2H3,(H,32,36).
What are the key properties of 4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide?
4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide has a molecular weight of 514.68 g/mol, XLogP of 5.10, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide is sourced from PubChem (CID 91531453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).