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

C28H29F4N3O2 — CID 126711161

IUPAC1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea
SMILESCOc1cccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C28H29F4N3O2/c1-37-26-9-5-8-21(14-26)18-34-12-10-25(11-13-34)35(19-20-6-3-2-4-7-20)27(36)33-24-16-22(28(30,31)32)15-23(29)17-24/h2-9,14-17,25H,10-13,18-19H2,1H3,(H,33,36)
InChIKeyWJRITNRLZGRXDY-UHFFFAOYSA-N
MW515.55 g/mol
LogP6.55
Rot. Bonds7

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

1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea (PubChem CID 126711161) has the molecular formula C28H29F4N3O2 and a molecular weight of 515.55 g/mol. Its IUPAC name is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea
PubChem CID126711161
Molecular FormulaC28H29F4N3O2
Molecular Weight515.55 g/mol
Exact Mass515.22
IUPAC Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea
SMILESCOc1cccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C28H29F4N3O2/c1-37-26-9-5-8-21(14-26)18-34-12-10-25(11-13-34)35(19-20-6-3-2-4-7-20)27(36)33-24-16-22(28(30,31)32)15-23(29)17-24/h2-9,14-17,25H,10-13,18-19H2,1H3,(H,33,36)
InChIKeyWJRITNRLZGRXDY-UHFFFAOYSA-N
XLogP6.55
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 56.55
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-methoxyphenyl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea (CID 126711161) is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea is COc1cccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea?
The InChIKey is WJRITNRLZGRXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N3O2/c1-37-26-9-5-8-21(14-26)18-34-12-10-25(11-13-34)35(19-20-6-3-2-4-7-20)27(36)33-24-16-22(28(30,31)32)15-23(29)17-24/h2-9,14-17,25H,10-13,18-19H2,1H3,(H,33,36).
What are the key properties of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea?
1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea has a molecular weight of 515.55 g/mol, XLogP of 6.55, 7 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-methoxyphenyl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 126711161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).