1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine

C27H30FN5O3 — CID 10278143

IUPAC1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine
SMILESCC(=O)c1cc(N/C(=N/CCC(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)NC#N)cc(C(C)=O)c1
InChIInChI=1S/C27H30FN5O3/c1-18(34)22-13-23(19(2)35)15-25(14-22)32-27(31-17-29)30-10-9-26(36)33-11-3-4-21(16-33)12-20-5-7-24(28)8-6-20/h5-8,13-15,21H,3-4,9-12,16H2,1-2H3,(H2,30,31,32)/t21-/m0/s1
InChIKeyUUNKLEHXLWYUBQ-NRFANRHFSA-N
MW491.57 g/mol
LogP3.94
Rot. Bonds8

About 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine

1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine (PubChem CID 10278143) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine
PubChem CID10278143
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine
SMILESCC(=O)c1cc(N/C(=N/CCC(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)NC#N)cc(C(C)=O)c1
InChIInChI=1S/C27H30FN5O3/c1-18(34)22-13-23(19(2)35)15-25(14-22)32-27(31-17-29)30-10-9-26(36)33-11-3-4-21(16-33)12-20-5-7-24(28)8-6-20/h5-8,13-15,21H,3-4,9-12,16H2,1-2H3,(H2,30,31,32)/t21-/m0/s1
InChIKeyUUNKLEHXLWYUBQ-NRFANRHFSA-N
XLogP3.94
TPSA114.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea
CID 70109812
1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine
CID 18433304
1-cyano-3-(3,5-diacetylphenyl)-2-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-enylpiperidin-1-ium-1-yl]propyl]guanidine
CID 18433226
(3S)-N-[3-(ethylcarbamoyl)phenyl]-3-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 97444795
1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea
CID 10296811
(1-aminocyclopropyl)-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 59084329
1-(3-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393401
[(1R,2R)-2-aminocyclohexyl]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 59102662
2-amino-1-[3-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone
CID 166226482
1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 91399678
1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea
CID 153458837
4-fluoro-N-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]benzamide
CID 110903798

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine?
The IUPAC name of 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine (CID 10278143) is 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine.
What is the SMILES notation for 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine?
The canonical SMILES for 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine is CC(=O)c1cc(N/C(=N/CCC(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)NC#N)cc(C(C)=O)c1.
What is the InChIKey of 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine?
The InChIKey is UUNKLEHXLWYUBQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-18(34)22-13-23(19(2)35)15-25(14-22)32-27(31-17-29)30-10-9-26(36)33-11-3-4-21(16-33)12-20-5-7-24(28)8-6-20/h5-8,13-15,21H,3-4,9-12,16H2,1-2H3,(H2,30,31,32)/t21-/m0/s1.
What are the key properties of 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine?
1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine has a molecular weight of 491.57 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine is sourced from PubChem (CID 10278143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).