tert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate

C19H19BrF4N2O3 — CID 86673420

IUPACtert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cc(Br)cnc1F)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19BrF4N2O3/c1-18(2,3)29-17(28)26-14(13-8-12(20)9-25-16(13)21)15(27)10-4-6-11(7-5-10)19(22,23)24/h4-9,14-15,27H,1-3H3,(H,26,28)/t14-,15-/m1/s1
InChIKeyMVDSGTNIWVULBH-HUUCEWRRSA-N
MW479.27 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate

tert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 86673420) has the molecular formula C19H19BrF4N2O3 and a molecular weight of 479.27 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID86673420
Molecular FormulaC19H19BrF4N2O3
Molecular Weight479.27 g/mol
Exact Mass478.05
IUPAC Nametert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cc(Br)cnc1F)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19BrF4N2O3/c1-18(2,3)29-17(28)26-14(13-8-12(20)9-25-16(13)21)15(27)10-4-6-11(7-5-10)19(22,23)24/h4-9,14-15,27H,1-3H3,(H,26,28)/t14-,15-/m1/s1
InChIKeyMVDSGTNIWVULBH-HUUCEWRRSA-N
XLogP5.30
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.27
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2,3-dihydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 76571202
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 71164782
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
tert-butyl N-[3-(2-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170831836
tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate
CID 163243478
methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166544611
tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 123612353
tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
CID 89199023
tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 69261763

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate (CID 86673420) is tert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1cc(Br)cnc1F)[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is MVDSGTNIWVULBH-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H19BrF4N2O3/c1-18(2,3)29-17(28)26-14(13-8-12(20)9-25-16(13)21)15(27)10-4-6-11(7-5-10)19(22,23)24/h4-9,14-15,27H,1-3H3,(H,26,28)/t14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
tert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 479.27 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-1-(5-bromo-2-fluoro-3-pyridinyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 86673420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).