1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea

C18H22F3N5O2 — CID 164636809

IUPAC1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea
SMILESCc1nn(C)cc1[C@H]1OCC[C@@H]1NC(=O)NCCc1cccc(C(F)(F)F)n1
InChIInChI=1S/C18H22F3N5O2/c1-11-13(10-26(2)25-11)16-14(7-9-28-16)24-17(27)22-8-6-12-4-3-5-15(23-12)18(19,20)21/h3-5,10,14,16H,6-9H2,1-2H3,(H2,22,24,27)/t14-,16+/m0/s1
InChIKeyGTSIIIZOPDFXRH-GOEBONIOSA-N
MW397.40 g/mol
LogP2.51
Rot. Bonds5

About 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea

1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea (PubChem CID 164636809) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea.

Molecular Properties

Compound Name1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea
PubChem CID164636809
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Name1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea
SMILESCc1nn(C)cc1[C@H]1OCC[C@@H]1NC(=O)NCCc1cccc(C(F)(F)F)n1
InChIInChI=1S/C18H22F3N5O2/c1-11-13(10-26(2)25-11)16-14(7-9-28-16)24-17(27)22-8-6-12-4-3-5-15(23-12)18(19,20)21/h3-5,10,14,16H,6-9H2,1-2H3,(H2,22,24,27)/t14-,16+/m0/s1
InChIKeyGTSIIIZOPDFXRH-GOEBONIOSA-N
XLogP2.51
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 137879067
cis-(1S,3R)-3-fluoro-N-[[4-(methoxymethyl)-1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methyl]cyclopentan-1-amine
CID 68685173

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea?
The IUPAC name of 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea (CID 164636809) is 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea.
What is the SMILES notation for 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea?
The canonical SMILES for 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea is Cc1nn(C)cc1[C@H]1OCC[C@@H]1NC(=O)NCCc1cccc(C(F)(F)F)n1.
What is the InChIKey of 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea?
The InChIKey is GTSIIIZOPDFXRH-GOEBONIOSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-11-13(10-26(2)25-11)16-14(7-9-28-16)24-17(27)22-8-6-12-4-3-5-15(23-12)18(19,20)21/h3-5,10,14,16H,6-9H2,1-2H3,(H2,22,24,27)/t14-,16+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea?
1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea has a molecular weight of 397.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]urea is sourced from PubChem (CID 164636809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).