1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea

C30H28F3N5O2 — CID 137422939

About 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea

1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea (PubChem CID 137422939) has the molecular formula C30H28F3N5O2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea
• PubChem CID: 137422939
• Molecular Formula: C30H28F3N5O2
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.22
• IUPAC Name: 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea
• SMILES: Cc1cc(NC(=O)N[C@@H]2c3ccccc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C30H28F3N5O2/c1-17-13-22(36-28(40)38-26-20-11-7-8-12-21(20)29(2,3)14-23(26)39)25(18-9-5-4-6-10-18)37-24(17)19-15-34-27(35-16-19)30(31,32)33/h4-13,15-16,23,26,39H,14H2,1-3H3,(H2,36,38,40)/t23-,26-/m1/s1
• InChIKey: ZKHXQIYMYRMEIC-ZEQKJWHPSA-N
• XLogP: 6.44
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea?

The IUPAC name of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea (CID 137422939) is 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea is Cc1cc(NC(=O)N[C@@H]2c3ccccc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1cnc(C(F)(F)F)nc1.

What is the InChIKey of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea?

The InChIKey is ZKHXQIYMYRMEIC-ZEQKJWHPSA-N. The full InChI is InChI=1S/C30H28F3N5O2/c1-17-13-22(36-28(40)38-26-20-11-7-8-12-21(20)29(2,3)14-23(26)39)25(18-9-5-4-6-10-18)37-24(17)19-15-34-27(35-16-19)30(31,32)33/h4-13,15-16,23,26,39H,14H2,1-3H3,(H2,36,38,40)/t23-,26-/m1/s1.

What are the key properties of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea?

1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea has a molecular weight of 547.58 g/mol, XLogP of 6.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]urea is sourced from PubChem (CID 137422939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).