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

C24H34FN5O — CID 11373714

IUPAC1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1-methylpyrazol-3-yl)urea
SMILESCn1ccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1
InChIInChI=1S/C24H34FN5O/c1-29-14-12-23(28-29)27-24(31)26-22-7-3-2-6-20(22)17-30-13-4-5-19(16-30)15-18-8-10-21(25)11-9-18/h8-12,14,19-20,22H,2-7,13,15-17H2,1H3,(H2,26,27,28,31)/t19-,20-,22+/m0/s1
InChIKeyGGWUCCLVCATVGO-JAXLGGSGSA-N
MW427.57 g/mol
LogP4.19
Rot. Bonds6

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

1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1-methylpyrazol-3-yl)urea (PubChem CID 11373714) has the molecular formula C24H34FN5O and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1-methylpyrazol-3-yl)urea
PubChem CID11373714
Molecular FormulaC24H34FN5O
Molecular Weight427.57 g/mol
Exact Mass427.27
IUPAC Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1-methylpyrazol-3-yl)urea
SMILESCn1ccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1
InChIInChI=1S/C24H34FN5O/c1-29-14-12-23(28-29)27-24(31)26-22-7-3-2-6-20(22)17-30-13-4-5-19(16-30)15-18-8-10-21(25)11-9-18/h8-12,14,19-20,22H,2-7,13,15-17H2,1H3,(H2,26,27,28,31)/t19-,20-,22+/m0/s1
InChIKeyGGWUCCLVCATVGO-JAXLGGSGSA-N
XLogP4.19
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1-methylpyrazol-3-yl)urea (CID 11373714) is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1-methylpyrazol-3-yl)urea is Cn1ccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1.
What is the InChIKey of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1-methylpyrazol-3-yl)urea?
The InChIKey is GGWUCCLVCATVGO-JAXLGGSGSA-N. The full InChI is InChI=1S/C24H34FN5O/c1-29-14-12-23(28-29)27-24(31)26-22-7-3-2-6-20(22)17-30-13-4-5-19(16-30)15-18-8-10-21(25)11-9-18/h8-12,14,19-20,22H,2-7,13,15-17H2,1H3,(H2,26,27,28,31)/t19-,20-,22+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1-methylpyrazol-3-yl)urea?
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 427.57 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 11373714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).