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

C26H33F2N3O — CID 11385178

IUPAC1-(3-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1cccc(F)c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H33F2N3O/c27-22-12-10-19(11-13-22)15-20-5-4-14-31(17-20)18-21-6-1-2-9-25(21)30-26(32)29-24-8-3-7-23(28)16-24/h3,7-8,10-13,16,20-21,25H,1-2,4-6,9,14-15,17-18H2,(H2,29,30,32)/t20-,21-,25+/m0/s1
InChIKeyVQULRVZLPVJKAU-STWLZBDKSA-N
MW441.57 g/mol
LogP5.60
Rot. Bonds6

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

1-(3-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 11385178) has the molecular formula C26H33F2N3O and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
PubChem CID11385178
Molecular FormulaC26H33F2N3O
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name1-(3-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1cccc(F)c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H33F2N3O/c27-22-12-10-19(11-13-22)15-20-5-4-14-31(17-20)18-21-6-1-2-9-25(21)30-26(32)29-24-8-3-7-23(28)16-24/h3,7-8,10-13,16,20-21,25H,1-2,4-6,9,14-15,17-18H2,(H2,29,30,32)/t20-,21-,25+/m0/s1
InChIKeyVQULRVZLPVJKAU-STWLZBDKSA-N
XLogP5.60
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 11385178) is 1-(3-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is O=C(Nc1cccc(F)c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The InChIKey is VQULRVZLPVJKAU-STWLZBDKSA-N. The full InChI is InChI=1S/C26H33F2N3O/c27-22-12-10-19(11-13-22)15-20-5-4-14-31(17-20)18-21-6-1-2-9-25(21)30-26(32)29-24-8-3-7-23(28)16-24/h3,7-8,10-13,16,20-21,25H,1-2,4-6,9,14-15,17-18H2,(H2,29,30,32)/t20-,21-,25+/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
1-(3-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 441.57 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 11385178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).