tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate

C26H31F3N6O5 — CID 135203550

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate
SMILESCC(C)(C)OC(=O)CC(Cn1nnc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H31F3N6O5/c1-24(2,3)39-21(36)13-18(31-23(37)40-25(4,5)6)15-35-33-22(32-34-35)16-7-10-19(11-8-16)38-20-12-9-17(14-30-20)26(27,28)29/h7-12,14,18H,13,15H2,1-6H3,(H,31,37)
InChIKeyNYUGXXGPVKWDFJ-UHFFFAOYSA-N
MW564.57 g/mol
LogP5.17
Rot. Bonds8

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate (PubChem CID 135203550) has the molecular formula C26H31F3N6O5 and a molecular weight of 564.57 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate
PubChem CID135203550
Molecular FormulaC26H31F3N6O5
Molecular Weight564.57 g/mol
Exact Mass564.23
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate
SMILESCC(C)(C)OC(=O)CC(Cn1nnc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H31F3N6O5/c1-24(2,3)39-21(36)13-18(31-23(37)40-25(4,5)6)15-35-33-22(32-34-35)16-7-10-19(11-8-16)38-20-12-9-17(14-30-20)26(27,28)29/h7-12,14,18H,13,15H2,1-6H3,(H,31,37)
InChIKeyNYUGXXGPVKWDFJ-UHFFFAOYSA-N
XLogP5.17
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Lys006
CID 118166560
(3R)-3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
CID 118191824
(3R)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
CID 118191829
N-cyclopentyl-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide
CID 3180443
N-[(2-methoxyphenyl)methyl]-2-(5-pyridin-4-yltetrazol-2-yl)acetamide
CID 644968
tert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140765728
N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
CID 42292028
N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide
CID 42522661
(2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(1H-tetrazol-1-yl)propanamide
CID 56749773
3-[4-[2-(6-Methoxy-3-pyridinyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]propylurea
CID 69863803
3-[4-[2-(6-Methoxypyridin-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]propylurea
CID 69866135
2-methyl-N-[(3E)-3-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide
CID 89463166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate (CID 135203550) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate is CC(C)(C)OC(=O)CC(Cn1nnc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate?
The InChIKey is NYUGXXGPVKWDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O5/c1-24(2,3)39-21(36)13-18(31-23(37)40-25(4,5)6)15-35-33-22(32-34-35)16-7-10-19(11-8-16)38-20-12-9-17(14-30-20)26(27,28)29/h7-12,14,18H,13,15H2,1-6H3,(H,31,37).
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate?
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate has a molecular weight of 564.57 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]tetrazol-2-yl]butanoate is sourced from PubChem (CID 135203550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).