1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea

C33H31F4N3O2 — CID 126711672

IUPAC1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C33H31F4N3O2/c34-27-19-26(33(35,36)37)20-28(21-27)38-32(41)40(23-24-8-3-1-4-9-24)29-14-16-39(17-15-29)22-25-10-7-13-31(18-25)42-30-11-5-2-6-12-30/h1-13,18-21,29H,14-17,22-23H2,(H,38,41)
InChIKeyFJNZAXXTSUZKDH-UHFFFAOYSA-N
MW577.62 g/mol
LogP8.34
Rot. Bonds8

About 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea

1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea (PubChem CID 126711672) has the molecular formula C33H31F4N3O2 and a molecular weight of 577.62 g/mol. Its IUPAC name is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea
PubChem CID126711672
Molecular FormulaC33H31F4N3O2
Molecular Weight577.62 g/mol
Exact Mass577.24
IUPAC Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C33H31F4N3O2/c34-27-19-26(33(35,36)37)20-28(21-27)38-32(41)40(23-24-8-3-1-4-9-24)29-14-16-39(17-15-29)22-25-10-7-13-31(18-25)42-30-11-5-2-6-12-30/h1-13,18-21,29H,14-17,22-23H2,(H,38,41)
InChIKeyFJNZAXXTSUZKDH-UHFFFAOYSA-N
XLogP8.34
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.62
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea (CID 126711672) is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea is O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea?
The InChIKey is FJNZAXXTSUZKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N3O2/c34-27-19-26(33(35,36)37)20-28(21-27)38-32(41)40(23-24-8-3-1-4-9-24)29-14-16-39(17-15-29)22-25-10-7-13-31(18-25)42-30-11-5-2-6-12-30/h1-13,18-21,29H,14-17,22-23H2,(H,38,41).
What are the key properties of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea?
1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea has a molecular weight of 577.62 g/mol, XLogP of 8.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 126711672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).