1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

C27H35F2N3O — CID 11259591

IUPAC1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESCc1ccc(F)cc1NC(=O)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H35F2N3O/c1-19-8-11-24(29)16-26(19)31-27(33)30-25-7-3-2-6-22(25)18-32-14-4-5-21(17-32)15-20-9-12-23(28)13-10-20/h8-13,16,21-22,25H,2-7,14-15,17-18H2,1H3,(H2,30,31,33)/t21-,22-,25+/m0/s1
InChIKeyLRWILVHFHINPBK-WRALFONMSA-N
MW455.59 g/mol
LogP5.91
Rot. Bonds6

About 1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 11259591) has the molecular formula C27H35F2N3O and a molecular weight of 455.59 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
PubChem CID11259591
Molecular FormulaC27H35F2N3O
Molecular Weight455.59 g/mol
Exact Mass455.27
IUPAC Name1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESCc1ccc(F)cc1NC(=O)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H35F2N3O/c1-19-8-11-24(29)16-26(19)31-27(33)30-25-7-3-2-6-22(25)18-32-14-4-5-21(17-32)15-20-9-12-23(28)13-10-20/h8-13,16,21-22,25H,2-7,14-15,17-18H2,1H3,(H2,30,31,33)/t21-,22-,25+/m0/s1
InChIKeyLRWILVHFHINPBK-WRALFONMSA-N
XLogP5.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 11259591) is 1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is Cc1ccc(F)cc1NC(=O)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The InChIKey is LRWILVHFHINPBK-WRALFONMSA-N. The full InChI is InChI=1S/C27H35F2N3O/c1-19-8-11-24(29)16-26(19)31-27(33)30-25-7-3-2-6-22(25)18-32-14-4-5-21(17-32)15-20-9-12-23(28)13-10-20/h8-13,16,21-22,25H,2-7,14-15,17-18H2,1H3,(H2,30,31,33)/t21-,22-,25+/m0/s1.
What are the key properties of 1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 455.59 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 11259591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).