(2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

C24H21ClF7N3O3 — CID 11635494

About (2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

(2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 11635494) has the molecular formula C24H21ClF7N3O3 and a molecular weight of 567.89 g/mol. Its IUPAC name is (2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 11635494
• Molecular Formula: C24H21ClF7N3O3
• Molecular Weight: 567.89 g/mol
• Exact Mass: 567.12
• IUPAC Name: (2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
• SMILES: CCc1cc(Oc2ccnc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)n2)ccc1Cl
• InChI: InChI=1S/C24H21ClF7N3O3/c1-2-15-11-16(6-7-18(15)25)37-20-8-9-33-22(34-20)35(13-19(36)23(28,29)30)12-14-4-3-5-17(10-14)38-24(31,32)21(26)27/h3-11,19,21,36H,2,12-13H2,1H3/t19-/m1/s1
• InChIKey: BTIIJGFMCVLCET-LJQANCHMSA-N
• XLogP: 6.65
• TPSA: 67.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.89
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of (2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (CID 11635494) is (2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for (2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for (2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is CCc1cc(Oc2ccnc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)n2)ccc1Cl.

What is the InChIKey of (2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is BTIIJGFMCVLCET-LJQANCHMSA-N. The full InChI is InChI=1S/C24H21ClF7N3O3/c1-2-15-11-16(6-7-18(15)25)37-20-8-9-33-22(34-20)35(13-19(36)23(28,29)30)12-14-4-3-5-17(10-14)38-24(31,32)21(26)27/h3-11,19,21,36H,2,12-13H2,1H3/t19-/m1/s1.

What are the key properties of (2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

(2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 567.89 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 11635494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).