1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea

C18H22F2N4O2 — CID 164634231

IUPAC1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCc1nn(C)cc1[C@H]1OCC[C@@H]1NC(=O)Nc1ccccc1C(C)(F)F
InChIInChI=1S/C18H22F2N4O2/c1-11-12(10-24(3)23-11)16-15(8-9-26-16)22-17(25)21-14-7-5-4-6-13(14)18(2,19)20/h4-7,10,15-16H,8-9H2,1-3H3,(H2,21,22,25)/t15-,16+/m0/s1
InChIKeyXBJKUHWVTHODBR-JKSUJKDBSA-N
MW364.40 g/mol
LogP3.49
Rot. Bonds4

About 1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea

1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea (PubChem CID 164634231) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea
PubChem CID164634231
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCc1nn(C)cc1[C@H]1OCC[C@@H]1NC(=O)Nc1ccccc1C(C)(F)F
InChIInChI=1S/C18H22F2N4O2/c1-11-12(10-24(3)23-11)16-15(8-9-26-16)22-17(25)21-14-7-5-4-6-13(14)18(2,19)20/h4-7,10,15-16H,8-9H2,1-3H3,(H2,21,22,25)/t15-,16+/m0/s1
InChIKeyXBJKUHWVTHODBR-JKSUJKDBSA-N
XLogP3.49
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea?
The IUPAC name of 1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea (CID 164634231) is 1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea.
What is the SMILES notation for 1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea?
The canonical SMILES for 1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea is Cc1nn(C)cc1[C@H]1OCC[C@@H]1NC(=O)Nc1ccccc1C(C)(F)F.
What is the InChIKey of 1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea?
The InChIKey is XBJKUHWVTHODBR-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-11-12(10-24(3)23-11)16-15(8-9-26-16)22-17(25)21-14-7-5-4-6-13(14)18(2,19)20/h4-7,10,15-16H,8-9H2,1-3H3,(H2,21,22,25)/t15-,16+/m0/s1.
What are the key properties of 1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea?
1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea has a molecular weight of 364.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea is sourced from PubChem (CID 164634231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).