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

C28H35FN4O — CID 11328714

IUPAC1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indol-5-yl)urea
SMILESO=C(Nc1ccc2[nH]ccc2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C28H35FN4O/c29-24-9-7-20(8-10-24)16-21-4-3-15-33(18-21)19-23-5-1-2-6-27(23)32-28(34)31-25-11-12-26-22(17-25)13-14-30-26/h7-14,17,21,23,27,30H,1-6,15-16,18-19H2,(H2,31,32,34)/t21-,23-,27+/m0/s1
InChIKeyYHFFIZVSOADVRF-JEYPMZLKSA-N
MW462.61 g/mol
LogP5.94
Rot. Bonds6

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

1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indol-5-yl)urea (PubChem CID 11328714) has the molecular formula C28H35FN4O and a molecular weight of 462.61 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indol-5-yl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indol-5-yl)urea
PubChem CID11328714
Molecular FormulaC28H35FN4O
Molecular Weight462.61 g/mol
Exact Mass462.28
IUPAC Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indol-5-yl)urea
SMILESO=C(Nc1ccc2[nH]ccc2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C28H35FN4O/c29-24-9-7-20(8-10-24)16-21-4-3-15-33(18-21)19-23-5-1-2-6-27(23)32-28(34)31-25-11-12-26-22(17-25)13-14-30-26/h7-14,17,21,23,27,30H,1-6,15-16,18-19H2,(H2,31,32,34)/t21-,23-,27+/m0/s1
InChIKeyYHFFIZVSOADVRF-JEYPMZLKSA-N
XLogP5.94
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.94
H-Bond Donors ≤ 53
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-(1H-indol-5-yl)urea?
The IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indol-5-yl)urea (CID 11328714) is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indol-5-yl)urea.
What is the SMILES notation for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indol-5-yl)urea?
The canonical SMILES for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indol-5-yl)urea is O=C(Nc1ccc2[nH]ccc2c1)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-(1H-indol-5-yl)urea?
The InChIKey is YHFFIZVSOADVRF-JEYPMZLKSA-N. The full InChI is InChI=1S/C28H35FN4O/c29-24-9-7-20(8-10-24)16-21-4-3-15-33(18-21)19-23-5-1-2-6-27(23)32-28(34)31-25-11-12-26-22(17-25)13-14-30-26/h7-14,17,21,23,27,30H,1-6,15-16,18-19H2,(H2,31,32,34)/t21-,23-,27+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indol-5-yl)urea?
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indol-5-yl)urea has a molecular weight of 462.61 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 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-(1H-indol-5-yl)urea is sourced from PubChem (CID 11328714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).