1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea

C28H33F3N4O2 — CID 44534379

IUPAC1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccccc1OC(F)(F)F)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C28H33F3N4O2/c29-28(30,31)37-26-8-4-3-7-25(26)34-27(36)33-21-11-9-19(10-12-21)18-35-15-13-20(14-16-35)23-17-32-24-6-2-1-5-22(23)24/h1-8,17,19-21,32H,9-16,18H2,(H2,33,34,36)
InChIKeySYDBVLRZRGKWFS-UHFFFAOYSA-N
MW514.59 g/mol
LogP6.63
Rot. Bonds6

About 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 44534379) has the molecular formula C28H33F3N4O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID44534379
Molecular FormulaC28H33F3N4O2
Molecular Weight514.59 g/mol
Exact Mass514.26
IUPAC Name1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccccc1OC(F)(F)F)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C28H33F3N4O2/c29-28(30,31)37-26-8-4-3-7-25(26)34-27(36)33-21-11-9-19(10-12-21)18-35-15-13-20(14-16-35)23-17-32-24-6-2-1-5-22(23)24/h1-8,17,19-21,32H,9-16,18H2,(H2,33,34,36)
InChIKeySYDBVLRZRGKWFS-UHFFFAOYSA-N
XLogP6.63
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 44534379) is 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccccc1OC(F)(F)F)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is SYDBVLRZRGKWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O2/c29-28(30,31)37-26-8-4-3-7-25(26)34-27(36)33-21-11-9-19(10-12-21)18-35-15-13-20(14-16-35)23-17-32-24-6-2-1-5-22(23)24/h1-8,17,19-21,32H,9-16,18H2,(H2,33,34,36).
What are the key properties of 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 514.59 g/mol, XLogP of 6.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 44534379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).