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

C26H34FN3O — CID 11430170

IUPAC1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H34FN3O/c27-23-14-12-20(13-15-23)17-21-7-6-16-30(18-21)19-22-8-4-5-11-25(22)29-26(31)28-24-9-2-1-3-10-24/h1-3,9-10,12-15,21-22,25H,4-8,11,16-19H2,(H2,28,29,31)/t21-,22-,25+/m0/s1
InChIKeyWWCDUCXBCODJGF-WRALFONMSA-N
MW423.58 g/mol
LogP5.46
Rot. Bonds6

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

1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea (PubChem CID 11430170) has the molecular formula C26H34FN3O and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea
PubChem CID11430170
Molecular FormulaC26H34FN3O
Molecular Weight423.58 g/mol
Exact Mass423.27
IUPAC Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H34FN3O/c27-23-14-12-20(13-15-23)17-21-7-6-16-30(18-21)19-22-8-4-5-11-25(22)29-26(31)28-24-9-2-1-3-10-24/h1-3,9-10,12-15,21-22,25H,4-8,11,16-19H2,(H2,28,29,31)/t21-,22-,25+/m0/s1
InChIKeyWWCDUCXBCODJGF-WRALFONMSA-N
XLogP5.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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-phenylurea?
The IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea (CID 11430170) is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea.
What is the SMILES notation for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea?
The canonical SMILES for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea is O=C(Nc1ccccc1)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-phenylurea?
The InChIKey is WWCDUCXBCODJGF-WRALFONMSA-N. The full InChI is InChI=1S/C26H34FN3O/c27-23-14-12-20(13-15-23)17-21-7-6-16-30(18-21)19-22-8-4-5-11-25(22)29-26(31)28-24-9-2-1-3-10-24/h1-3,9-10,12-15,21-22,25H,4-8,11,16-19H2,(H2,28,29,31)/t21-,22-,25+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea?
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea has a molecular weight of 423.58 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 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-phenylurea is sourced from PubChem (CID 11430170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).