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

C18H22FN5O3S — CID 71654926

IUPAC1-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N[C@@H]2CCNC[C@H]2F)cc1
InChIInChI=1S/C18H22FN5O3S/c19-16-12-21-9-7-17(16)24-28(26,27)15-5-3-14(4-6-15)23-18(25)22-11-13-2-1-8-20-10-13/h1-6,8,10,16-17,21,24H,7,9,11-12H2,(H2,22,23,25)/t16-,17-/m1/s1
InChIKeyNGVJAFIWNUZSFS-IAGOWNOFSA-N
MW407.47 g/mol
LogP1.38
Rot. Bonds6

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

1-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 71654926) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID71654926
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name1-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N[C@@H]2CCNC[C@H]2F)cc1
InChIInChI=1S/C18H22FN5O3S/c19-16-12-21-9-7-17(16)24-28(26,27)15-5-3-14(4-6-15)23-18(25)22-11-13-2-1-8-20-10-13/h1-6,8,10,16-17,21,24H,7,9,11-12H2,(H2,22,23,25)/t16-,17-/m1/s1
InChIKeyNGVJAFIWNUZSFS-IAGOWNOFSA-N
XLogP1.38
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 71654926) is 1-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N[C@@H]2CCNC[C@H]2F)cc1.
What is the InChIKey of 1-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is NGVJAFIWNUZSFS-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c19-16-12-21-9-7-17(16)24-28(26,27)15-5-3-14(4-6-15)23-18(25)22-11-13-2-1-8-20-10-13/h1-6,8,10,16-17,21,24H,7,9,11-12H2,(H2,22,23,25)/t16-,17-/m1/s1.
What are the key properties of 1-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 407.47 g/mol, XLogP of 1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 71654926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).