5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine

C26H34F2N2O3 — CID 142242094

IUPAC5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine
SMILESCCc1cccc(C2(NCCCCc3cc(F)cc(F)c3)CC2)c1.NC(=O)CCCC(=O)O
InChIInChI=1S/C21H25F2N.C5H9NO3/c1-2-16-7-5-8-18(12-16)21(9-10-21)24-11-4-3-6-17-13-19(22)15-20(23)14-17;6-4(7)2-1-3-5(8)9/h5,7-8,12-15,24H,2-4,6,9-11H2,1H3;1-3H2,(H2,6,7)(H,8,9)
InChIKeyNKKFYMJCRIQXTJ-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.86
Rot. Bonds12

About 5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine

5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine (PubChem CID 142242094) has the molecular formula C26H34F2N2O3 and a molecular weight of 460.57 g/mol. Its IUPAC name is 5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine.

Molecular Properties

Compound Name5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine
PubChem CID142242094
Molecular FormulaC26H34F2N2O3
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine
SMILESCCc1cccc(C2(NCCCCc3cc(F)cc(F)c3)CC2)c1.NC(=O)CCCC(=O)O
InChIInChI=1S/C21H25F2N.C5H9NO3/c1-2-16-7-5-8-18(12-16)21(9-10-21)24-11-4-3-6-17-13-19(22)15-20(23)14-17;6-4(7)2-1-3-5(8)9/h5,7-8,12-15,24H,2-4,6,9-11H2,1H3;1-3H2,(H2,6,7)(H,8,9)
InChIKeyNKKFYMJCRIQXTJ-UHFFFAOYSA-N
XLogP4.86
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]butanediamide
CID 21085256
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426
(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol
CID 143107577
tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 69420935
5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid
CID 122121818
4-[[1-(3-fluorophenyl)cyclopropyl]carbamoylamino]butanoic acid
CID 122023173
(3S)-4-(3,5-difluorophenyl)-1-N-[1-(3-ethylphenyl)cyclopropyl]-4-heptan-4-ylsulfonylbutane-1,3-diamine
CID 173159360
azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide
CID 159399947
N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide
CID 142195234
4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid
CID 122023166
4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide
CID 142242139
3-[2-(3,5-difluorophenyl)ethylamino]propanamide
CID 62605689

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine?
The IUPAC name of 5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine (CID 142242094) is 5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine.
What is the SMILES notation for 5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine?
The canonical SMILES for 5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine is CCc1cccc(C2(NCCCCc3cc(F)cc(F)c3)CC2)c1.NC(=O)CCCC(=O)O.
What is the InChIKey of 5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine?
The InChIKey is NKKFYMJCRIQXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N.C5H9NO3/c1-2-16-7-5-8-18(12-16)21(9-10-21)24-11-4-3-6-17-13-19(22)15-20(23)14-17;6-4(7)2-1-3-5(8)9/h5,7-8,12-15,24H,2-4,6,9-11H2,1H3;1-3H2,(H2,6,7)(H,8,9).
What are the key properties of 5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine?
5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine has a molecular weight of 460.57 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine is sourced from PubChem (CID 142242094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).