1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol

C29H28F9NO2 — CID 87791926

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CNC(C)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H28F9NO2/c1-15(2)17-5-8-25(41-4)24(12-17)23-7-6-20(27(30,31)32)11-19(23)14-39-16(3)26(40)18-9-21(28(33,34)35)13-22(10-18)29(36,37)38/h5-13,15-16,26,39-40H,14H2,1-4H3
InChIKeyDSQMRDLPUIIYNU-UHFFFAOYSA-N
MW593.53 g/mol
LogP8.75
Rot. Bonds8

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol

1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol (PubChem CID 87791926) has the molecular formula C29H28F9NO2 and a molecular weight of 593.53 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol
PubChem CID87791926
Molecular FormulaC29H28F9NO2
Molecular Weight593.53 g/mol
Exact Mass593.20
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CNC(C)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H28F9NO2/c1-15(2)17-5-8-25(41-4)24(12-17)23-7-6-20(27(30,31)32)11-19(23)14-39-16(3)26(40)18-9-21(28(33,34)35)13-22(10-18)29(36,37)38/h5-13,15-16,26,39-40H,14H2,1-4H3
InChIKeyDSQMRDLPUIIYNU-UHFFFAOYSA-N
XLogP8.75
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.53
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate
CID 150996370
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 11678756
[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-methylcarbamic acid
CID 68873856
[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide
CID 86626887
(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one
CID 11541820
methyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11699642
methyl N-[[3-iodo-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 86615395
4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine
CID 91514163
[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol
CID 162581310
methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 11635228
2-amino-2-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethanol
CID 69337909
2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride
CID 171930059

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol (CID 87791926) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CNC(C)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol?
The InChIKey is DSQMRDLPUIIYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F9NO2/c1-15(2)17-5-8-25(41-4)24(12-17)23-7-6-20(27(30,31)32)11-19(23)14-39-16(3)26(40)18-9-21(28(33,34)35)13-22(10-18)29(36,37)38/h5-13,15-16,26,39-40H,14H2,1-4H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol?
1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol has a molecular weight of 593.53 g/mol, XLogP of 8.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propan-1-ol is sourced from PubChem (CID 87791926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).