1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea

C19H21ClFN3O — CID 2810577

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H21ClFN3O/c20-17-7-4-8-18(21)16(17)13-24-11-9-15(10-12-24)23-19(25)22-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H2,22,23,25)
InChIKeyGGOKGSOHMILAMX-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.27
Rot. Bonds4

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea

1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea (PubChem CID 2810577) has the molecular formula C19H21ClFN3O and a molecular weight of 361.85 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea
PubChem CID2810577
Molecular FormulaC19H21ClFN3O
Molecular Weight361.85 g/mol
Exact Mass361.14
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H21ClFN3O/c20-17-7-4-8-18(21)16(17)13-24-11-9-15(10-12-24)23-19(25)22-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H2,22,23,25)
InChIKeyGGOKGSOHMILAMX-UHFFFAOYSA-N
XLogP4.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea (CID 2810577) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea?
The InChIKey is GGOKGSOHMILAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O/c20-17-7-4-8-18(21)16(17)13-24-11-9-15(10-12-24)23-19(25)22-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H2,22,23,25).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea has a molecular weight of 361.85 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3-phenylurea is sourced from PubChem (CID 2810577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).