1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine

C30H30F3N5O — CID 87270689

IUPAC1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCC[C@@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)C1
InChIInChI=1S/C30H30F3N5O/c1-20(21-3-5-22(6-4-21)26-12-11-25(32)17-27(26)33)38-16-14-30(18-28(38)39,23-7-9-24(31)10-8-23)13-15-36-29(35-2)37-19-34/h3-12,17,20H,13-16,18H2,1-2H3,(H2,35,36,37)/t20-,30+/m0/s1
InChIKeyWBDGRKXJFIMYHK-WENCNXQZSA-N
MW533.60 g/mol
LogP5.43
Rot. Bonds7

About 1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine

1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine (PubChem CID 87270689) has the molecular formula C30H30F3N5O and a molecular weight of 533.60 g/mol. Its IUPAC name is 1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine
PubChem CID87270689
Molecular FormulaC30H30F3N5O
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Name1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCC[C@@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)C1
InChIInChI=1S/C30H30F3N5O/c1-20(21-3-5-22(6-4-21)26-12-11-25(32)17-27(26)33)38-16-14-30(18-28(38)39,23-7-9-24(31)10-8-23)13-15-36-29(35-2)37-19-34/h3-12,17,20H,13-16,18H2,1-2H3,(H2,35,36,37)/t20-,30+/m0/s1
InChIKeyWBDGRKXJFIMYHK-WENCNXQZSA-N
XLogP5.43
TPSA80.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine (CID 87270689) is 1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine is C/N=C(\NC#N)NCC[C@@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)C1.
What is the InChIKey of 1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine?
The InChIKey is WBDGRKXJFIMYHK-WENCNXQZSA-N. The full InChI is InChI=1S/C30H30F3N5O/c1-20(21-3-5-22(6-4-21)26-12-11-25(32)17-27(26)33)38-16-14-30(18-28(38)39,23-7-9-24(31)10-8-23)13-15-36-29(35-2)37-19-34/h3-12,17,20H,13-16,18H2,1-2H3,(H2,35,36,37)/t20-,30+/m0/s1.
What are the key properties of 1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine?
1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine has a molecular weight of 533.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-methylguanidine is sourced from PubChem (CID 87270689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).