1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride

C12H16ClF2N3O — CID 165430557

IUPAC1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride
SMILESCl.O=C(Nc1c(F)cccc1F)N[C@@H]1CCCNC1
InChIInChI=1S/C12H15F2N3O.ClH/c13-9-4-1-5-10(14)11(9)17-12(18)16-8-3-2-6-15-7-8;/h1,4-5,8,15H,2-3,6-7H2,(H2,16,17,18);1H/t8-;/m1./s1
InChIKeyMYLHVVYLQKWJLN-DDWIOCJRSA-N
MW291.73 g/mol
LogP2.26
Rot. Bonds2

About 1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride

1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride (PubChem CID 165430557) has the molecular formula C12H16ClF2N3O and a molecular weight of 291.73 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride
PubChem CID165430557
Molecular FormulaC12H16ClF2N3O
Molecular Weight291.73 g/mol
Exact Mass291.09
IUPAC Name1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride
SMILESCl.O=C(Nc1c(F)cccc1F)N[C@@H]1CCCNC1
InChIInChI=1S/C12H15F2N3O.ClH/c13-9-4-1-5-10(14)11(9)17-12(18)16-8-3-2-6-15-7-8;/h1,4-5,8,15H,2-3,6-7H2,(H2,16,17,18);1H/t8-;/m1./s1
InChIKeyMYLHVVYLQKWJLN-DDWIOCJRSA-N
XLogP2.26
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-cycloheptyl-3-(2,6-difluorophenyl)urea
CID 47132653
2,3-difluoro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428838
1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride
CID 165430548
2-fluoro-6-hydroxy-N-[(3S)-piperidin-3-yl]benzamide
CID 107016089
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
2-[(2-fluorobenzoyl)amino]-3-methyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119429147
1-cyclobutyl-3-(2-fluoro-6-methylphenyl)urea
CID 104721687
1-(2-bromo-6-fluorophenyl)-3-cyclopentylurea
CID 113252784
1-(2-chlorophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 113436699
1-(1-cyclopropylpiperidin-4-yl)-3-(2,6-difluorophenyl)urea
CID 86986878
2,6-difluoro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689143
1-cyclopropyl-3-piperidin-3-ylurea
CID 62699673

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride (CID 165430557) is 1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride is Cl.O=C(Nc1c(F)cccc1F)N[C@@H]1CCCNC1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride?
The InChIKey is MYLHVVYLQKWJLN-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H15F2N3O.ClH/c13-9-4-1-5-10(14)11(9)17-12(18)16-8-3-2-6-15-7-8;/h1,4-5,8,15H,2-3,6-7H2,(H2,16,17,18);1H/t8-;/m1./s1.
What are the key properties of 1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride?
1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride has a molecular weight of 291.73 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride is sourced from PubChem (CID 165430557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).