1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol

C17H17ClF4N2O — CID 143473883

IUPAC1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol
SMILESCCC(O)CN[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C17H17ClF4N2O/c1-2-14(25)9-24-16(15-4-3-12(18)8-23-15)10-5-11(17(20,21)22)7-13(19)6-10/h3-8,14,16,24-25H,2,9H2,1H3/t14?,16-/m0/s1
InChIKeyHQMKHMDPULKKJW-WMCAAGNKSA-N
MW376.78 g/mol
LogP4.34
Rot. Bonds6

About 1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol

1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol (PubChem CID 143473883) has the molecular formula C17H17ClF4N2O and a molecular weight of 376.78 g/mol. Its IUPAC name is 1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol.

Molecular Properties

Compound Name1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol
PubChem CID143473883
Molecular FormulaC17H17ClF4N2O
Molecular Weight376.78 g/mol
Exact Mass376.10
IUPAC Name1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol
SMILESCCC(O)CN[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C17H17ClF4N2O/c1-2-14(25)9-24-16(15-4-3-12(18)8-23-15)10-5-11(17(20,21)22)7-13(19)6-10/h3-8,14,16,24-25H,2,9H2,1H3/t14?,16-/m0/s1
InChIKeyHQMKHMDPULKKJW-WMCAAGNKSA-N
XLogP4.34
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol with MolForge

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Related Compounds

(2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine
CID 143474504
N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene
CID 143473691
N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane
CID 143473349
acetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine
CID 143474007
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 97294480
N-[(5-chloro-2-pyridinyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 107129020
(3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol
CID 162553487
(2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol
CID 58920354
methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate
CID 58921605
(5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid
CID 69123981
5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine
CID 66827174
5-chloro-2-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine
CID 159973347

Frequently Asked Questions

What is the IUPAC name of 1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol?
The IUPAC name of 1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol (CID 143473883) is 1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol.
What is the SMILES notation for 1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol?
The canonical SMILES for 1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol is CCC(O)CN[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol?
The InChIKey is HQMKHMDPULKKJW-WMCAAGNKSA-N. The full InChI is InChI=1S/C17H17ClF4N2O/c1-2-14(25)9-24-16(15-4-3-12(18)8-23-15)10-5-11(17(20,21)22)7-13(19)6-10/h3-8,14,16,24-25H,2,9H2,1H3/t14?,16-/m0/s1.
What are the key properties of 1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol?
1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol has a molecular weight of 376.78 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]butan-2-ol is sourced from PubChem (CID 143473883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).