tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate

C25H30F3N3O4 — CID 134337196

IUPACtert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
SMILESC#CCCCCNC(O)c1cccc(Oc2cc(CNC(=O)OC(C)(C)C)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C25H30F3N3O4/c1-5-6-7-8-12-29-22(32)18-10-9-11-19(15-18)34-21-14-17(13-20(31-21)25(26,27)28)16-30-23(33)35-24(2,3)4/h1,9-11,13-15,22,29,32H,6-8,12,16H2,2-4H3,(H,30,33)
InChIKeyIDUWLAMTCYLZJP-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.30
Rot. Bonds10

About tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate

tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate (PubChem CID 134337196) has the molecular formula C25H30F3N3O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
PubChem CID134337196
Molecular FormulaC25H30F3N3O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Nametert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
SMILESC#CCCCCNC(O)c1cccc(Oc2cc(CNC(=O)OC(C)(C)C)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C25H30F3N3O4/c1-5-6-7-8-12-29-22(32)18-10-9-11-19(15-18)34-21-14-17(13-20(31-21)25(26,27)28)16-30-23(33)35-24(2,3)4/h1,9-11,13-15,22,29,32H,6-8,12,16H2,2-4H3,(H,30,33)
InChIKeyIDUWLAMTCYLZJP-UHFFFAOYSA-N
XLogP5.30
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 134337337
2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
CID 122536438
tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 122536420
3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid
CID 122517013
3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid
CID 159600487
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103821967
tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 138722296
2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate
CID 162600662
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 122516902
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate (CID 134337196) is tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate is C#CCCCCNC(O)c1cccc(Oc2cc(CNC(=O)OC(C)(C)C)cc(C(F)(F)F)n2)c1.
What is the InChIKey of tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The InChIKey is IDUWLAMTCYLZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O4/c1-5-6-7-8-12-29-22(32)18-10-9-11-19(15-18)34-21-14-17(13-20(31-21)25(26,27)28)16-30-23(33)35-24(2,3)4/h1,9-11,13-15,22,29,32H,6-8,12,16H2,2-4H3,(H,30,33).
What are the key properties of tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate has a molecular weight of 493.53 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 134337196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).