1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea

C34H33F4N3O2 — CID 126711681

IUPAC1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccccc2OCc2ccccc2)CC1
InChIInChI=1S/C34H33F4N3O2/c35-29-19-28(34(36,37)38)20-30(21-29)39-33(42)41(22-25-9-3-1-4-10-25)31-15-17-40(18-16-31)23-27-13-7-8-14-32(27)43-24-26-11-5-2-6-12-26/h1-14,19-21,31H,15-18,22-24H2,(H,39,42)
InChIKeyKAJOIIXDPWOIBK-UHFFFAOYSA-N
MW591.65 g/mol
LogP8.12
Rot. Bonds9

About 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea

1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea (PubChem CID 126711681) has the molecular formula C34H33F4N3O2 and a molecular weight of 591.65 g/mol. Its IUPAC name is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea
PubChem CID126711681
Molecular FormulaC34H33F4N3O2
Molecular Weight591.65 g/mol
Exact Mass591.25
IUPAC Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccccc2OCc2ccccc2)CC1
InChIInChI=1S/C34H33F4N3O2/c35-29-19-28(34(36,37)38)20-30(21-29)39-33(42)41(22-25-9-3-1-4-10-25)31-15-17-40(18-16-31)23-27-13-7-8-14-32(27)43-24-26-11-5-2-6-12-26/h1-14,19-21,31H,15-18,22-24H2,(H,39,42)
InChIKeyKAJOIIXDPWOIBK-UHFFFAOYSA-N
XLogP8.12
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 58.12
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-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea (CID 126711681) is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea is O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccccc2OCc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea?
The InChIKey is KAJOIIXDPWOIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N3O2/c35-29-19-28(34(36,37)38)20-30(21-29)39-33(42)41(22-25-9-3-1-4-10-25)31-15-17-40(18-16-31)23-27-13-7-8-14-32(27)43-24-26-11-5-2-6-12-26/h1-14,19-21,31H,15-18,22-24H2,(H,39,42).
What are the key properties of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea?
1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea has a molecular weight of 591.65 g/mol, XLogP of 8.12, 9 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-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 126711681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).