1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

C23H19F2N3O2S — CID 175604035

IUPAC1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3ccccc3)cc2C2CC2(F)F)cs1
InChIInChI=1S/C23H19F2N3O2S/c1-2-21-27-20(13-31-21)28-22(30)26-19(12-29)16-9-8-15(14-6-4-3-5-7-14)10-17(16)18-11-23(18,24)25/h1,3-10,13,18-19,29H,11-12H2,(H2,26,28,30)
InChIKeyDUGSVQGCZOMMJO-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.77
Rot. Bonds6

About 1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 175604035) has the molecular formula C23H19F2N3O2S and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID175604035
Molecular FormulaC23H19F2N3O2S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3ccccc3)cc2C2CC2(F)F)cs1
InChIInChI=1S/C23H19F2N3O2S/c1-2-21-27-20(13-31-21)28-22(30)26-19(12-29)16-9-8-15(14-6-4-3-5-7-14)10-17(16)18-11-23(18,24)25/h1,3-10,13,18-19,29H,11-12H2,(H2,26,28,30)
InChIKeyDUGSVQGCZOMMJO-UHFFFAOYSA-N
XLogP4.77
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 175604035) is 1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NC(CO)c2ccc(-c3ccccc3)cc2C2CC2(F)F)cs1.
What is the InChIKey of 1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is DUGSVQGCZOMMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O2S/c1-2-21-27-20(13-31-21)28-22(30)26-19(12-29)16-9-8-15(14-6-4-3-5-7-14)10-17(16)18-11-23(18,24)25/h1,3-10,13,18-19,29H,11-12H2,(H2,26,28,30).
What are the key properties of 1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 439.49 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 175604035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).