1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea

C23H23BrF2N4O2S — CID 71145731

IUPAC1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)nc1)C1CCN(C(=O)C2=C(Br)CCS2)CC1
InChIInChI=1S/C23H23BrF2N4O2S/c1-29(18-4-7-30(8-5-18)22(31)21-19(24)6-9-33-21)23(32)28-17-2-3-20(27-13-17)14-10-15(25)12-16(26)11-14/h2-3,10-13,18H,4-9H2,1H3,(H,28,32)
InChIKeyUXQNPADDZGMQQU-UHFFFAOYSA-N
MW537.43 g/mol
LogP5.22
Rot. Bonds4

About 1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea

1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea (PubChem CID 71145731) has the molecular formula C23H23BrF2N4O2S and a molecular weight of 537.43 g/mol. Its IUPAC name is 1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea
PubChem CID71145731
Molecular FormulaC23H23BrF2N4O2S
Molecular Weight537.43 g/mol
Exact Mass536.07
IUPAC Name1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)nc1)C1CCN(C(=O)C2=C(Br)CCS2)CC1
InChIInChI=1S/C23H23BrF2N4O2S/c1-29(18-4-7-30(8-5-18)22(31)21-19(24)6-9-33-21)23(32)28-17-2-3-20(27-13-17)14-10-15(25)12-16(26)11-14/h2-3,10-13,18H,4-9H2,1H3,(H,28,32)
InChIKeyUXQNPADDZGMQQU-UHFFFAOYSA-N
XLogP5.22
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
CID 10161144
3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen
CID 157434659
3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea
CID 10138917
1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane
CID 158468317
CID 161056144
CID 161056144
1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782205
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 10136719
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 10158780
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]urea
CID 20782384
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane
CID 161280002
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea
CID 10114157
3-[4-(3-fluorophenyl)phenyl]-1-methyl-1-[1-(6-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]urea
CID 20782431

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea?
The IUPAC name of 1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea (CID 71145731) is 1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea.
What is the SMILES notation for 1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea?
The canonical SMILES for 1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea is CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)nc1)C1CCN(C(=O)C2=C(Br)CCS2)CC1.
What is the InChIKey of 1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea?
The InChIKey is UXQNPADDZGMQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF2N4O2S/c1-29(18-4-7-30(8-5-18)22(31)21-19(24)6-9-33-21)23(32)28-17-2-3-20(27-13-17)14-10-15(25)12-16(26)11-14/h2-3,10-13,18H,4-9H2,1H3,(H,28,32).
What are the key properties of 1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea?
1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea has a molecular weight of 537.43 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea is sourced from PubChem (CID 71145731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).