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

C27H36FN3O2 — CID 11396851

IUPAC1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H36FN3O2/c1-33-25-7-4-6-24(18-25)29-27(32)30-26-8-3-2-5-22(26)19-31-15-13-21(14-16-31)17-20-9-11-23(28)12-10-20/h4,6-7,9-12,18,21-22,26H,2-3,5,8,13-17,19H2,1H3,(H2,29,30,32)/t22-,26+/m0/s1
InChIKeyYLLQTYFPCPQMDK-BKMJKUGQSA-N
MW453.60 g/mol
LogP5.47
Rot. Bonds7

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

1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea (PubChem CID 11396851) has the molecular formula C27H36FN3O2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
PubChem CID11396851
Molecular FormulaC27H36FN3O2
Molecular Weight453.60 g/mol
Exact Mass453.28
IUPAC Name1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H36FN3O2/c1-33-25-7-4-6-24(18-25)29-27(32)30-26-8-3-2-5-22(26)19-31-15-13-21(14-16-31)17-20-9-11-23(28)12-10-20/h4,6-7,9-12,18,21-22,26H,2-3,5,8,13-17,19H2,1H3,(H2,29,30,32)/t22-,26+/m0/s1
InChIKeyYLLQTYFPCPQMDK-BKMJKUGQSA-N
XLogP5.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea (CID 11396851) is 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea?
The InChIKey is YLLQTYFPCPQMDK-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H36FN3O2/c1-33-25-7-4-6-24(18-25)29-27(32)30-26-8-3-2-5-22(26)19-31-15-13-21(14-16-31)17-20-9-11-23(28)12-10-20/h4,6-7,9-12,18,21-22,26H,2-3,5,8,13-17,19H2,1H3,(H2,29,30,32)/t22-,26+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea?
1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea has a molecular weight of 453.60 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 11396851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).