4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine

C25H26F3N3O3S — CID 44532636

IUPAC4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(N[C@@H]3CCCC[C@H]3OCc3ccccc3)n2)cc1
InChIInChI=1S/C25H26F3N3O3S/c1-35(32,33)19-13-11-18(12-14-19)21-15-23(25(26,27)28)31-24(30-21)29-20-9-5-6-10-22(20)34-16-17-7-3-2-4-8-17/h2-4,7-8,11-15,20,22H,5-6,9-10,16H2,1H3,(H,29,30,31)/t20-,22-/m1/s1
InChIKeyCAYNVBSOEHJULX-IFMALSPDSA-N
MW505.56 g/mol
LogP5.51
Rot. Bonds7

About 4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine

4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 44532636) has the molecular formula C25H26F3N3O3S and a molecular weight of 505.56 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID44532636
Molecular FormulaC25H26F3N3O3S
Molecular Weight505.56 g/mol
Exact Mass505.16
IUPAC Name4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(N[C@@H]3CCCC[C@H]3OCc3ccccc3)n2)cc1
InChIInChI=1S/C25H26F3N3O3S/c1-35(32,33)19-13-11-18(12-14-19)21-15-23(25(26,27)28)31-24(30-21)29-20-9-5-6-10-22(20)34-16-17-7-3-2-4-8-17/h2-4,7-8,11-15,20,22H,5-6,9-10,16H2,1H3,(H,29,30,31)/t20-,22-/m1/s1
InChIKeyCAYNVBSOEHJULX-IFMALSPDSA-N
XLogP5.51
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine (CID 44532636) is 4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine is CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(N[C@@H]3CCCC[C@H]3OCc3ccccc3)n2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is CAYNVBSOEHJULX-IFMALSPDSA-N. The full InChI is InChI=1S/C25H26F3N3O3S/c1-35(32,33)19-13-11-18(12-14-19)21-15-23(25(26,27)28)31-24(30-21)29-20-9-5-6-10-22(20)34-16-17-7-3-2-4-8-17/h2-4,7-8,11-15,20,22H,5-6,9-10,16H2,1H3,(H,29,30,31)/t20-,22-/m1/s1.
What are the key properties of 4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine?
4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 505.56 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 44532636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).