tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate

C27H27F7N4O5 — CID 169136778

IUPACtert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC=CCCC(O)c1nc(-c2nnc(C(O)(c3cc(C)ccc3F)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C27H27F7N4O5/c1-6-7-8-18(39)19-15(26(29,30)31)12-17(35-23(40)43-24(3,4)5)20(36-19)21-37-38-22(42-21)25(41,27(32,33)34)14-11-13(2)9-10-16(14)28/h6,9-12,18,39,41H,1,7-8H2,2-5H3,(H,35,40)
InChIKeyZNGYEGIPMRAQGC-UHFFFAOYSA-N
MW620.52 g/mol
LogP6.74
Rot. Bonds8

About tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate

tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 169136778) has the molecular formula C27H27F7N4O5 and a molecular weight of 620.52 g/mol. Its IUPAC name is tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID169136778
Molecular FormulaC27H27F7N4O5
Molecular Weight620.52 g/mol
Exact Mass620.19
IUPAC Nametert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC=CCCC(O)c1nc(-c2nnc(C(O)(c3cc(C)ccc3F)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C27H27F7N4O5/c1-6-7-8-18(39)19-15(26(29,30)31)12-17(35-23(40)43-24(3,4)5)20(36-19)21-37-38-22(42-21)25(41,27(32,33)34)14-11-13(2)9-10-16(14)28/h6,9-12,18,39,41H,1,7-8H2,2-5H3,(H,35,40)
InChIKeyZNGYEGIPMRAQGC-UHFFFAOYSA-N
XLogP6.74
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.52
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate with MolForge

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Related Compounds

methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate
CID 169136760
tert-butyl N-[6-(5-but-3-enyl-1,3,4-oxadiazol-2-yl)-2-[5-(1,1,1-trifluorohex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 170117490
tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
CID 170122815
tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
CID 169136946
tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane
CID 162726662
tert-butyl N-[6-(1-but-3-enylcyclobutanecarbonyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
CID 169136827
tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane
CID 169137366
tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163798296
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate
CID 169136931
tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate
CID 162726883
tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169126043
tert-butyl N-[(8E)-6-phenylmethoxy-14-(trifluoromethyl)-12,18-dioxa-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,8,13(17),14-hexaen-16-yl]carbamate;ethane
CID 169126089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate (CID 169136778) is tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate is C=CCCC(O)c1nc(-c2nnc(C(O)(c3cc(C)ccc3F)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is ZNGYEGIPMRAQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F7N4O5/c1-6-7-8-18(39)19-15(26(29,30)31)12-17(35-23(40)43-24(3,4)5)20(36-19)21-37-38-22(42-21)25(41,27(32,33)34)14-11-13(2)9-10-16(14)28/h6,9-12,18,39,41H,1,7-8H2,2-5H3,(H,35,40).
What are the key properties of tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?
tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 620.52 g/mol, XLogP of 6.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 169136778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).