1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine

C29H34FN9O — CID 139991781

IUPAC1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine
SMILESCn1nnnc1-c1ccc(/N=C(\N)N(C#N)[C@@H]2CCCC[C@H]2C(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C29H34FN9O/c1-37-27(34-35-36-37)22-10-14-24(15-11-22)33-29(32)39(19-31)26-7-3-2-6-25(26)28(40)38-16-4-5-21(18-38)17-20-8-12-23(30)13-9-20/h8-15,21,25-26H,2-7,16-18H2,1H3,(H2,32,33)/t21-,25+,26+/m0/s1
InChIKeyMYQJVEMBHGKWBR-RMUDUWAUSA-N
MW543.65 g/mol
LogP3.79
Rot. Bonds6

About 1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine

1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine (PubChem CID 139991781) has the molecular formula C29H34FN9O and a molecular weight of 543.65 g/mol. Its IUPAC name is 1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine.

Molecular Properties

Compound Name1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine
PubChem CID139991781
Molecular FormulaC29H34FN9O
Molecular Weight543.65 g/mol
Exact Mass543.29
IUPAC Name1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine
SMILESCn1nnnc1-c1ccc(/N=C(\N)N(C#N)[C@@H]2CCCC[C@H]2C(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C29H34FN9O/c1-37-27(34-35-36-37)22-10-14-24(15-11-22)33-29(32)39(19-31)26-7-3-2-6-25(26)28(40)38-16-4-5-21(18-38)17-20-8-12-23(30)13-9-20/h8-15,21,25-26H,2-7,16-18H2,1H3,(H2,32,33)/t21-,25+,26+/m0/s1
InChIKeyMYQJVEMBHGKWBR-RMUDUWAUSA-N
XLogP3.79
TPSA129.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine?
The IUPAC name of 1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine (CID 139991781) is 1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine.
What is the SMILES notation for 1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine?
The canonical SMILES for 1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine is Cn1nnnc1-c1ccc(/N=C(\N)N(C#N)[C@@H]2CCCC[C@H]2C(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc1.
What is the InChIKey of 1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine?
The InChIKey is MYQJVEMBHGKWBR-RMUDUWAUSA-N. The full InChI is InChI=1S/C29H34FN9O/c1-37-27(34-35-36-37)22-10-14-24(15-11-22)33-29(32)39(19-31)26-7-3-2-6-25(26)28(40)38-16-4-5-21(18-38)17-20-8-12-23(30)13-9-20/h8-15,21,25-26H,2-7,16-18H2,1H3,(H2,32,33)/t21-,25+,26+/m0/s1.
What are the key properties of 1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine?
1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine has a molecular weight of 543.65 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine is sourced from PubChem (CID 139991781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).