1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea

C28H35FN6O — CID 11179351

IUPAC1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
SMILESO=C(Nc1ccc(-n2cncn2)cc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C28H35FN6O/c29-24-9-7-21(8-10-24)16-22-4-3-15-34(17-22)18-23-5-1-2-6-27(23)33-28(36)32-25-11-13-26(14-12-25)35-20-30-19-31-35/h7-14,19-20,22-23,27H,1-6,15-18H2,(H2,32,33,36)/t22-,23-,27+/m0/s1
InChIKeyQAZWZNQUFOFJJZ-VMODYCNZSA-N
MW490.63 g/mol
LogP5.04
Rot. Bonds7

About 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea

1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea (PubChem CID 11179351) has the molecular formula C28H35FN6O and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
PubChem CID11179351
Molecular FormulaC28H35FN6O
Molecular Weight490.63 g/mol
Exact Mass490.29
IUPAC Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
SMILESO=C(Nc1ccc(-n2cncn2)cc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C28H35FN6O/c29-24-9-7-21(8-10-24)16-22-4-3-15-34(17-22)18-23-5-1-2-6-27(23)33-28(36)32-25-11-13-26(14-12-25)35-20-30-19-31-35/h7-14,19-20,22-23,27H,1-6,15-18H2,(H2,32,33,36)/t22-,23-,27+/m0/s1
InChIKeyQAZWZNQUFOFJJZ-VMODYCNZSA-N
XLogP5.04
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea?
The IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea (CID 11179351) is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea is O=C(Nc1ccc(-n2cncn2)cc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea?
The InChIKey is QAZWZNQUFOFJJZ-VMODYCNZSA-N. The full InChI is InChI=1S/C28H35FN6O/c29-24-9-7-21(8-10-24)16-22-4-3-15-34(17-22)18-23-5-1-2-6-27(23)33-28(36)32-25-11-13-26(14-12-25)35-20-30-19-31-35/h7-14,19-20,22-23,27H,1-6,15-18H2,(H2,32,33,36)/t22-,23-,27+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea?
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea has a molecular weight of 490.63 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea is sourced from PubChem (CID 11179351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).