(2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

C26H22F7NO2 — CID 87873226

IUPAC(2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CNC(c1cccc(Oc2cccc(C3CC3)c2)c1)c1cc(C(F)(F)F)ccc1F)C(F)(F)F
InChIInChI=1S/C26H22F7NO2/c27-22-10-9-18(25(28,29)30)13-21(22)24(34-14-23(35)26(31,32)33)17-4-2-6-20(12-17)36-19-5-1-3-16(11-19)15-7-8-15/h1-6,9-13,15,23-24,34-35H,7-8,14H2/t23-,24?/m1/s1
InChIKeyJCZWLYBVJUAVJJ-MIHMCVIASA-N
MW513.45 g/mol
LogP7.12
Rot. Bonds8

About (2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

(2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 87873226) has the molecular formula C26H22F7NO2 and a molecular weight of 513.45 g/mol. Its IUPAC name is (2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID87873226
Molecular FormulaC26H22F7NO2
Molecular Weight513.45 g/mol
Exact Mass513.15
IUPAC Name(2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CNC(c1cccc(Oc2cccc(C3CC3)c2)c1)c1cc(C(F)(F)F)ccc1F)C(F)(F)F
InChIInChI=1S/C26H22F7NO2/c27-22-10-9-18(25(28,29)30)13-21(22)24(34-14-23(35)26(31,32)33)17-4-2-6-20(12-17)36-19-5-1-3-16(11-19)15-7-8-15/h1-6,9-13,15,23-24,34-35H,7-8,14H2/t23-,24?/m1/s1
InChIKeyJCZWLYBVJUAVJJ-MIHMCVIASA-N
XLogP7.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.45
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

(2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87968827
1,1,1-trifluoro-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]-[3-(3-methylphenoxy)phenyl]methyl]amino]propan-2-ol
CID 87991264
(2R)-1,1,1-trifluoro-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]-[3-(3-methylphenoxy)phenyl]methyl]amino]propan-2-ol
CID 87968496
3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10186000
1,1,1-trifluoro-3-[[(3-phenoxyphenyl)-[3-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]propan-2-ol
CID 87792580
1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol
CID 18507176
3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 69343482
3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 67204885
3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87873792
1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol
CID 87308266
(2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 11978779
(2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87969190

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (CID 87873226) is (2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is O[C@H](CNC(c1cccc(Oc2cccc(C3CC3)c2)c1)c1cc(C(F)(F)F)ccc1F)C(F)(F)F.
What is the InChIKey of (2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is JCZWLYBVJUAVJJ-MIHMCVIASA-N. The full InChI is InChI=1S/C26H22F7NO2/c27-22-10-9-18(25(28,29)30)13-21(22)24(34-14-23(35)26(31,32)33)17-4-2-6-20(12-17)36-19-5-1-3-16(11-19)15-7-8-15/h1-6,9-13,15,23-24,34-35H,7-8,14H2/t23-,24?/m1/s1.
What are the key properties of (2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 513.45 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 87873226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).