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

C16H15ClF4N2O2 — CID 162553487

IUPAC(3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol
SMILESCOC(O)C[C@](N)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C16H15ClF4N2O2/c1-25-14(24)7-15(22,13-3-2-11(17)8-23-13)9-4-10(16(19,20)21)6-12(18)5-9/h2-6,8,14,24H,7,22H2,1H3/t14?,15-/m0/s1
InChIKeyVBLXOUVITAFGMY-LOACHALJSA-N
MW378.75 g/mol
LogP3.45
Rot. Bonds5

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

(3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol (PubChem CID 162553487) has the molecular formula C16H15ClF4N2O2 and a molecular weight of 378.75 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol
PubChem CID162553487
Molecular FormulaC16H15ClF4N2O2
Molecular Weight378.75 g/mol
Exact Mass378.08
IUPAC Name(3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol
SMILESCOC(O)C[C@](N)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C16H15ClF4N2O2/c1-25-14(24)7-15(22,13-3-2-11(17)8-23-13)9-4-10(16(19,20)21)6-12(18)5-9/h2-6,8,14,24H,7,22H2,1H3/t14?,15-/m0/s1
InChIKeyVBLXOUVITAFGMY-LOACHALJSA-N
XLogP3.45
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.75
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine
CID 127053012
1-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]ethanol
CID 143474316
(2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol
CID 58920354
1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol
CID 58920291
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
CID 58920060
2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
CID 58920721
methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 58920037
N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide
CID 143473319
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-methylpropan-1-amine
CID 58920848
(1S,3E,5Z)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-3,6-dimethylocta-3,5-dien-1-amine
CID 143474323
3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 58920065

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol?
The IUPAC name of (3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol (CID 162553487) is (3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol is COC(O)C[C@](N)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of (3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol?
The InChIKey is VBLXOUVITAFGMY-LOACHALJSA-N. The full InChI is InChI=1S/C16H15ClF4N2O2/c1-25-14(24)7-15(22,13-3-2-11(17)8-23-13)9-4-10(16(19,20)21)6-12(18)5-9/h2-6,8,14,24H,7,22H2,1H3/t14?,15-/m0/s1.
What are the key properties of (3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol?
(3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol has a molecular weight of 378.75 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methoxypropan-1-ol is sourced from PubChem (CID 162553487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).