1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C48H52F6N4O4S — CID 167592189

IUPAC1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1ccccc1CN(CC(O)COc1ccc(C(F)(F)F)cc1)C(C)c1cncs1.[2H]C(C)(c1cccnc1)N(Cc1ccccc1C)CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H27F3N2O2.C23H25F3N2O2S/c1-18-6-3-4-7-21(18)15-30(19(2)20-8-5-13-29-14-20)16-23(31)17-32-24-11-9-22(10-12-24)25(26,27)28;1-16-5-3-4-6-18(16)12-28(17(2)22-11-27-15-31-22)13-20(29)14-30-21-9-7-19(8-10-21)23(24,25)26/h3-14,19,23,31H,15-17H2,1-2H3;3-11,15,17,20,29H,12-14H2,1-2H3/i19D;
InChIKeyIOPOMPKKNQMMQP-RFQPRQNUSA-N
MW896.03 g/mol
LogP10.89
Rot. Bonds18

About 1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 167592189) has the molecular formula C48H52F6N4O4S and a molecular weight of 896.03 g/mol. Its IUPAC name is 1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID167592189
Molecular FormulaC48H52F6N4O4S
Molecular Weight896.03 g/mol
Exact Mass895.37
IUPAC Name1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1ccccc1CN(CC(O)COc1ccc(C(F)(F)F)cc1)C(C)c1cncs1.[2H]C(C)(c1cccnc1)N(Cc1ccccc1C)CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H27F3N2O2.C23H25F3N2O2S/c1-18-6-3-4-7-21(18)15-30(19(2)20-8-5-13-29-14-20)16-23(31)17-32-24-11-9-22(10-12-24)25(26,27)28;1-16-5-3-4-6-18(16)12-28(17(2)22-11-27-15-31-22)13-20(29)14-30-21-9-7-19(8-10-21)23(24,25)26/h3-14,19,23,31H,15-17H2,1-2H3;3-11,15,17,20,29H,12-14H2,1-2H3/i19D;
InChIKeyIOPOMPKKNQMMQP-RFQPRQNUSA-N
XLogP10.89
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.03
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 167592189) is 1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is Cc1ccccc1CN(CC(O)COc1ccc(C(F)(F)F)cc1)C(C)c1cncs1.[2H]C(C)(c1cccnc1)N(Cc1ccccc1C)CC(O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is IOPOMPKKNQMMQP-RFQPRQNUSA-N. The full InChI is InChI=1S/C25H27F3N2O2.C23H25F3N2O2S/c1-18-6-3-4-7-21(18)15-30(19(2)20-8-5-13-29-14-20)16-23(31)17-32-24-11-9-22(10-12-24)25(26,27)28;1-16-5-3-4-6-18(16)12-28(17(2)22-11-27-15-31-22)13-20(29)14-30-21-9-7-19(8-10-21)23(24,25)26/h3-14,19,23,31H,15-17H2,1-2H3;3-11,15,17,20,29H,12-14H2,1-2H3/i19D;.
What are the key properties of 1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 896.03 g/mol, XLogP of 10.89, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-deuterio-1-pyridin-3-ylethyl)-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-[1-(1,3-thiazol-5-yl)ethyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 167592189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).