1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C20H26FN5O3S — CID 71654927

IUPAC1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCN1CC[C@@H](NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)[C@@H](F)C1
InChIInChI=1S/C20H26FN5O3S/c1-2-26-11-9-19(18(21)14-26)25-30(28,29)17-7-5-16(6-8-17)24-20(27)23-13-15-4-3-10-22-12-15/h3-8,10,12,18-19,25H,2,9,11,13-14H2,1H3,(H2,23,24,27)/t18-,19+/m0/s1
InChIKeyBYAJOSMOXQDDIS-RBUKOAKNSA-N
MW435.53 g/mol
LogP2.11
Rot. Bonds7

About 1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 71654927) has the molecular formula C20H26FN5O3S and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID71654927
Molecular FormulaC20H26FN5O3S
Molecular Weight435.53 g/mol
Exact Mass435.17
IUPAC Name1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCN1CC[C@@H](NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)[C@@H](F)C1
InChIInChI=1S/C20H26FN5O3S/c1-2-26-11-9-19(18(21)14-26)25-30(28,29)17-7-5-16(6-8-17)24-20(27)23-13-15-4-3-10-22-12-15/h3-8,10,12,18-19,25H,2,9,11,13-14H2,1H3,(H2,23,24,27)/t18-,19+/m0/s1
InChIKeyBYAJOSMOXQDDIS-RBUKOAKNSA-N
XLogP2.11
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 71654927) is 1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is CCN1CC[C@@H](NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)[C@@H](F)C1.
What is the InChIKey of 1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is BYAJOSMOXQDDIS-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H26FN5O3S/c1-2-26-11-9-19(18(21)14-26)25-30(28,29)17-7-5-16(6-8-17)24-20(27)23-13-15-4-3-10-22-12-15/h3-8,10,12,18-19,25H,2,9,11,13-14H2,1H3,(H2,23,24,27)/t18-,19+/m0/s1.
What are the key properties of 1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 435.53 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 71654927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).