phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid

C28H34F3N5O3 — CID 123142413

About phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid

phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid (PubChem CID 123142413) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid.

Molecular Properties

• Compound Name: phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid
• PubChem CID: 123142413
• Molecular Formula: C28H34F3N5O3
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.26
• IUPAC Name: phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid
• SMILES: O=C(O)N(C1=CN(NC2CCCC[C@@H]2NC2CCCN(c3ccc(C(F)(F)F)cc3)C2)CO1)c1ccccc1
• InChI: InChI=1S/C28H34F3N5O3/c29-28(30,31)20-12-14-22(15-13-20)34-16-6-7-21(17-34)32-24-10-4-5-11-25(24)33-35-18-26(39-19-35)36(27(37)38)23-8-2-1-3-9-23/h1-3,8-9,12-15,18,21,24-25,32-33H,4-7,10-11,16-17,19H2,(H,37,38)/t21?,24-,25?/m0/s1
• InChIKey: LLLNKUJEOKLULI-QNVARPAVSA-N
• XLogP: 5.35
• TPSA: 80.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid?

The IUPAC name of phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid (CID 123142413) is phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid.

What is the SMILES notation for phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid?

The canonical SMILES for phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid is O=C(O)N(C1=CN(NC2CCCC[C@@H]2NC2CCCN(c3ccc(C(F)(F)F)cc3)C2)CO1)c1ccccc1.

What is the InChIKey of phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid?

The InChIKey is LLLNKUJEOKLULI-QNVARPAVSA-N. The full InChI is InChI=1S/C28H34F3N5O3/c29-28(30,31)20-12-14-22(15-13-20)34-16-6-7-21(17-34)32-24-10-4-5-11-25(24)33-35-18-26(39-19-35)36(27(37)38)23-8-2-1-3-9-23/h1-3,8-9,12-15,18,21,24-25,32-33H,4-7,10-11,16-17,19H2,(H,37,38)/t21?,24-,25?/m0/s1.

What are the key properties of phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid?

phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid has a molecular weight of 545.61 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid is sourced from PubChem (CID 123142413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).