1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea

C32H32FN3O2 — CID 42703390

IUPAC1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea
SMILESO=C(Nc1cccc(F)c1)N(Cc1cccc(Oc2ccccc2)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H32FN3O2/c33-27-12-8-13-28(22-27)34-32(37)36(29-17-19-35(20-18-29)23-25-9-3-1-4-10-25)24-26-11-7-16-31(21-26)38-30-14-5-2-6-15-30/h1-16,21-22,29H,17-20,23-24H2,(H,34,37)
InChIKeyZZWKTAVQYLORMO-UHFFFAOYSA-N
MW509.63 g/mol
LogP7.32
Rot. Bonds8

About 1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea

1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea (PubChem CID 42703390) has the molecular formula C32H32FN3O2 and a molecular weight of 509.63 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea
PubChem CID42703390
Molecular FormulaC32H32FN3O2
Molecular Weight509.63 g/mol
Exact Mass509.25
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea
SMILESO=C(Nc1cccc(F)c1)N(Cc1cccc(Oc2ccccc2)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H32FN3O2/c33-27-12-8-13-28(22-27)34-32(37)36(29-17-19-35(20-18-29)23-25-9-3-1-4-10-25)24-26-11-7-16-31(21-26)38-30-14-5-2-6-15-30/h1-16,21-22,29H,17-20,23-24H2,(H,34,37)
InChIKeyZZWKTAVQYLORMO-UHFFFAOYSA-N
XLogP7.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703394
3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037919
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride
CID 67038454
1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42704267
methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
CID 24732237
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea
CID 44534898
N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42703386
1-cyclopropyl-1-[(3-fluorophenyl)methyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 56584064
1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100657
3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]urea
CID 24732177

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea (CID 42703390) is 1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea is O=C(Nc1cccc(F)c1)N(Cc1cccc(Oc2ccccc2)c1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea?
The InChIKey is ZZWKTAVQYLORMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O2/c33-27-12-8-13-28(22-27)34-32(37)36(29-17-19-35(20-18-29)23-25-9-3-1-4-10-25)24-26-11-7-16-31(21-26)38-30-14-5-2-6-15-30/h1-16,21-22,29H,17-20,23-24H2,(H,34,37).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea?
1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea has a molecular weight of 509.63 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea is sourced from PubChem (CID 42703390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).