1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea

C49H46Cl3F9N14O6 — CID 89267236

IUPAC1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1Cl.O=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc([C@@H]2CNCCO2)cc1Cl.O=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1Cl
InChIInChI=1S/C17H16ClF3N4O2.2C16H15ClF3N5O2/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;2*17-11-5-9(13-8-21-3-4-27-13)1-2-12(11)25-15(26)24-10-6-22-14(23-7-10)16(18,19)20/h1-4,7-8,14,22H,5-6,9H2,(H2,24,25,26);2*1-2,5-7,13,21H,3-4,8H2,(H2,24,25,26)/t14-;2*13-/m110/s1
InChIKeyIWMZTDCWQTUDKU-AIFZUHSWSA-N
MW1204.34 g/mol
LogP10.97
Rot. Bonds9

About 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea

1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea (PubChem CID 89267236) has the molecular formula C49H46Cl3F9N14O6 and a molecular weight of 1204.34 g/mol. Its IUPAC name is 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea
PubChem CID89267236
Molecular FormulaC49H46Cl3F9N14O6
Molecular Weight1204.34 g/mol
Exact Mass1202.26
IUPAC Name1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1Cl.O=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc([C@@H]2CNCCO2)cc1Cl.O=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1Cl
InChIInChI=1S/C17H16ClF3N4O2.2C16H15ClF3N5O2/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;2*17-11-5-9(13-8-21-3-4-27-13)1-2-12(11)25-15(26)24-10-6-22-14(23-7-10)16(18,19)20/h1-4,7-8,14,22H,5-6,9H2,(H2,24,25,26);2*1-2,5-7,13,21H,3-4,8H2,(H2,24,25,26)/t14-;2*13-/m110/s1
InChIKeyIWMZTDCWQTUDKU-AIFZUHSWSA-N
XLogP10.97
TPSA251.62 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001204.34
LogP ≤ 510.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea?
The IUPAC name of 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea (CID 89267236) is 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea?
The canonical SMILES for 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea is O=C(Nc1ccc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1Cl.O=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc([C@@H]2CNCCO2)cc1Cl.O=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea?
The InChIKey is IWMZTDCWQTUDKU-AIFZUHSWSA-N. The full InChI is InChI=1S/C17H16ClF3N4O2.2C16H15ClF3N5O2/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;2*17-11-5-9(13-8-21-3-4-27-13)1-2-12(11)25-15(26)24-10-6-22-14(23-7-10)16(18,19)20/h1-4,7-8,14,22H,5-6,9H2,(H2,24,25,26);2*1-2,5-7,13,21H,3-4,8H2,(H2,24,25,26)/t14-;2*13-/m110/s1.
What are the key properties of 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea?
1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea has a molecular weight of 1204.34 g/mol, XLogP of 10.97, 9 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea is sourced from PubChem (CID 89267236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).