1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea

C26H37FN7O+ — CID 143051635

IUPAC1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea
SMILESCN1N[NH2+]N=C1c1cccc(NC(=O)NC[C@@H]2CCCC[C@H]2N(C)CCCc2ccc(F)cc2)c1
InChIInChI=1S/C26H36FN7O/c1-33(16-6-7-19-12-14-22(27)15-13-19)24-11-4-3-8-21(24)18-28-26(35)29-23-10-5-9-20(17-23)25-30-31-32-34(25)2/h5,9-10,12-15,17,21,24,31-32H,3-4,6-8,11,16,18H2,1-2H3,(H2,28,29,35)/p+1/t21-,24+/m0/s1
InChIKeyMHTBOCFNPDNPTF-XUZZJYLKSA-O
MW482.63 g/mol
LogP2.66
Rot. Bonds9

About 1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea

1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea (PubChem CID 143051635) has the molecular formula C26H37FN7O+ and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea
PubChem CID143051635
Molecular FormulaC26H37FN7O+
Molecular Weight482.63 g/mol
Exact Mass482.30
IUPAC Name1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea
SMILESCN1N[NH2+]N=C1c1cccc(NC(=O)NC[C@@H]2CCCC[C@H]2N(C)CCCc2ccc(F)cc2)c1
InChIInChI=1S/C26H36FN7O/c1-33(16-6-7-19-12-14-22(27)15-13-19)24-11-4-3-8-21(24)18-28-26(35)29-23-10-5-9-20(17-23)25-30-31-32-34(25)2/h5,9-10,12-15,17,21,24,31-32H,3-4,6-8,11,16,18H2,1-2H3,(H2,28,29,35)/p+1/t21-,24+/m0/s1
InChIKeyMHTBOCFNPDNPTF-XUZZJYLKSA-O
XLogP2.66
TPSA88.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea?
The IUPAC name of 1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea (CID 143051635) is 1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea.
What is the SMILES notation for 1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea?
The canonical SMILES for 1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea is CN1N[NH2+]N=C1c1cccc(NC(=O)NC[C@@H]2CCCC[C@H]2N(C)CCCc2ccc(F)cc2)c1.
What is the InChIKey of 1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea?
The InChIKey is MHTBOCFNPDNPTF-XUZZJYLKSA-O. The full InChI is InChI=1S/C26H36FN7O/c1-33(16-6-7-19-12-14-22(27)15-13-19)24-11-4-3-8-21(24)18-28-26(35)29-23-10-5-9-20(17-23)25-30-31-32-34(25)2/h5,9-10,12-15,17,21,24,31-32H,3-4,6-8,11,16,18H2,1-2H3,(H2,28,29,35)/p+1/t21-,24+/m0/s1.
What are the key properties of 1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea?
1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea has a molecular weight of 482.63 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea is sourced from PubChem (CID 143051635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).