1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea

C29H33ClFN3O — CID 23108943

IUPAC1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea
SMILESCCNC(=O)N(Cc1cccc(Cl)c1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H33ClFN3O/c1-2-32-29(35)34(20-23-6-5-8-26(30)18-23)21-25-7-3-4-9-28(25)24-14-16-33(17-15-24)19-22-10-12-27(31)13-11-22/h3-13,18,24H,2,14-17,19-21H2,1H3,(H,32,35)
InChIKeyMPZGQDXYRZUPBN-UHFFFAOYSA-N
MW494.05 g/mol
LogP6.59
Rot. Bonds8

About 1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea

1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea (PubChem CID 23108943) has the molecular formula C29H33ClFN3O and a molecular weight of 494.05 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea
PubChem CID23108943
Molecular FormulaC29H33ClFN3O
Molecular Weight494.05 g/mol
Exact Mass493.23
IUPAC Name1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea
SMILESCCNC(=O)N(Cc1cccc(Cl)c1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H33ClFN3O/c1-2-32-29(35)34(20-23-6-5-8-26(30)18-23)21-25-7-3-4-9-28(25)24-14-16-33(17-15-24)19-22-10-12-27(31)13-11-22/h3-13,18,24H,2,14-17,19-21H2,1H3,(H,32,35)
InChIKeyMPZGQDXYRZUPBN-UHFFFAOYSA-N
XLogP6.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.05
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea (CID 23108943) is 1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea is CCNC(=O)N(Cc1cccc(Cl)c1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea?
The InChIKey is MPZGQDXYRZUPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O/c1-2-32-29(35)34(20-23-6-5-8-26(30)18-23)21-25-7-3-4-9-28(25)24-14-16-33(17-15-24)19-22-10-12-27(31)13-11-22/h3-13,18,24H,2,14-17,19-21H2,1H3,(H,32,35).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea?
1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea has a molecular weight of 494.05 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea is sourced from PubChem (CID 23108943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).