(2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol

C17H18ClF3N2O2 — CID 52756844

IUPAC(2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCc1cccc(C)c1OC[C@@H](O)CNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H18ClF3N2O2/c1-10-4-3-5-11(2)15(10)25-9-13(24)8-23-16-14(18)6-12(7-22-16)17(19,20)21/h3-7,13,24H,8-9H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyYUZOBXRVBVSQLO-ZDUSSCGKSA-N
MW374.79 g/mol
LogP4.22
Rot. Bonds6

About (2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol

(2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol (PubChem CID 52756844) has the molecular formula C17H18ClF3N2O2 and a molecular weight of 374.79 g/mol. Its IUPAC name is (2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol
PubChem CID52756844
Molecular FormulaC17H18ClF3N2O2
Molecular Weight374.79 g/mol
Exact Mass374.10
IUPAC Name(2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCc1cccc(C)c1OC[C@@H](O)CNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H18ClF3N2O2/c1-10-4-3-5-11(2)15(10)25-9-13(24)8-23-16-14(18)6-12(7-22-16)17(19,20)21/h3-7,13,24H,8-9H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyYUZOBXRVBVSQLO-ZDUSSCGKSA-N
XLogP4.22
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol
CID 43388784
(1R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(2-fluorophenyl)ethanol
CID 52579767
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanoic acid
CID 62676790
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
CID 53410038
2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid
CID 65226413
1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol
CID 103778824
1-anilino-3-(2,6-dimethylphenoxy)propan-2-ol
CID 60903981
(1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol
CID 97020715
2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pentanoic acid
CID 65224425
3-chloro-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 28522071
(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 2114681
4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one
CID 95223262

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol (CID 52756844) is (2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol is Cc1cccc(C)c1OC[C@@H](O)CNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol?
The InChIKey is YUZOBXRVBVSQLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18ClF3N2O2/c1-10-4-3-5-11(2)15(10)25-9-13(24)8-23-16-14(18)6-12(7-22-16)17(19,20)21/h3-7,13,24H,8-9H2,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol?
(2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol has a molecular weight of 374.79 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 52756844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).