(2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

C20H14ClF7N4O3 — CID 160617480

IUPAC(2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@@H](CN(Cc1cccc(OC(F)(F)F)c1)c1nc(Cl)nc(Oc2ccc(F)cc2)n1)C(F)(F)F
InChIInChI=1S/C20H14ClF7N4O3/c21-16-29-17(31-18(30-16)34-13-6-4-12(22)5-7-13)32(10-15(33)19(23,24)25)9-11-2-1-3-14(8-11)35-20(26,27)28/h1-8,15,33H,9-10H2/t15-/m0/s1
InChIKeyRGGXKMFQMDJKAH-HNNXBMFYSA-N
MW526.80 g/mol
LogP5.28
Rot. Bonds8

About (2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

(2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 160617480) has the molecular formula C20H14ClF7N4O3 and a molecular weight of 526.80 g/mol. Its IUPAC name is (2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID160617480
Molecular FormulaC20H14ClF7N4O3
Molecular Weight526.80 g/mol
Exact Mass526.06
IUPAC Name(2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@@H](CN(Cc1cccc(OC(F)(F)F)c1)c1nc(Cl)nc(Oc2ccc(F)cc2)n1)C(F)(F)F
InChIInChI=1S/C20H14ClF7N4O3/c21-16-29-17(31-18(30-16)34-13-6-4-12(22)5-7-13)32(10-15(33)19(23,24)25)9-11-2-1-3-14(8-11)35-20(26,27)28/h1-8,15,33H,9-10H2/t15-/m0/s1
InChIKeyRGGXKMFQMDJKAH-HNNXBMFYSA-N
XLogP5.28
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.80
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol
CID 87443743
1,1,1-trifluoro-3-[3-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol
CID 10763332
3-[[4-(3-chlorophenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87445213
4-[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]phenol
CID 10918359
1,1,1-trifluoro-3-[3-(4-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 11092814
(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
1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 24888199
1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol
CID 10167660
ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate
CID 162548367
3-[[4-(2-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87443631
3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87448648
3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10863893

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (CID 160617480) is (2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is O[C@@H](CN(Cc1cccc(OC(F)(F)F)c1)c1nc(Cl)nc(Oc2ccc(F)cc2)n1)C(F)(F)F.
What is the InChIKey of (2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is RGGXKMFQMDJKAH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H14ClF7N4O3/c21-16-29-17(31-18(30-16)34-13-6-4-12(22)5-7-13)32(10-15(33)19(23,24)25)9-11-2-1-3-14(8-11)35-20(26,27)28/h1-8,15,33H,9-10H2/t15-/m0/s1.
What are the key properties of (2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 526.80 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 160617480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).