1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea

C17H16F4N4O2 — CID 71086951

IUPAC1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1F
InChIInChI=1S/C17H16F4N4O2/c18-12-7-10(14-9-22-5-6-27-14)1-3-13(12)25-16(26)24-11-2-4-15(23-8-11)17(19,20)21/h1-4,7-8,14,22H,5-6,9H2,(H2,24,25,26)/t14-/m1/s1
InChIKeyMTXYCFXNJBJVPV-CQSZACIVSA-N
MW384.33 g/mol
LogP3.54
Rot. Bonds3

About 1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea

1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 71086951) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is 1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID71086951
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Name1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1F
InChIInChI=1S/C17H16F4N4O2/c18-12-7-10(14-9-22-5-6-27-14)1-3-13(12)25-16(26)24-11-2-4-15(23-8-11)17(19,20)21/h1-4,7-8,14,22H,5-6,9H2,(H2,24,25,26)/t14-/m1/s1
InChIKeyMTXYCFXNJBJVPV-CQSZACIVSA-N
XLogP3.54
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea (CID 71086951) is 1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea is O=C(Nc1ccc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is MTXYCFXNJBJVPV-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16F4N4O2/c18-12-7-10(14-9-22-5-6-27-14)1-3-13(12)25-16(26)24-11-2-4-15(23-8-11)17(19,20)21/h1-4,7-8,14,22H,5-6,9H2,(H2,24,25,26)/t14-/m1/s1.
What are the key properties of 1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 384.33 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 71086951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).