tert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid

C30H32F4N4O5 — CID 67084033

IUPACtert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1(C(=O)N2CC(c3ccc(OC(F)(F)F)cc3)CC(c3nc(-c4cccc(F)c4)no3)C2)CC1)C(=O)O
InChIInChI=1S/C30H32F4N4O5/c1-28(2,3)38(27(40)41)17-29(11-12-29)26(39)37-15-20(18-7-9-23(10-8-18)42-30(32,33)34)13-21(16-37)25-35-24(36-43-25)19-5-4-6-22(31)14-19/h4-10,14,20-21H,11-13,15-17H2,1-3H3,(H,40,41)
InChIKeyQZGLJVGUXUYPEB-UHFFFAOYSA-N
MW604.60 g/mol
LogP6.43
Rot. Bonds7

About tert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid

tert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid (PubChem CID 67084033) has the molecular formula C30H32F4N4O5 and a molecular weight of 604.60 g/mol. Its IUPAC name is tert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid
PubChem CID67084033
Molecular FormulaC30H32F4N4O5
Molecular Weight604.60 g/mol
Exact Mass604.23
IUPAC Nametert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1(C(=O)N2CC(c3ccc(OC(F)(F)F)cc3)CC(c3nc(-c4cccc(F)c4)no3)C2)CC1)C(=O)O
InChIInChI=1S/C30H32F4N4O5/c1-28(2,3)38(27(40)41)17-29(11-12-29)26(39)37-15-20(18-7-9-23(10-8-18)42-30(32,33)34)13-21(16-37)25-35-24(36-43-25)19-5-4-6-22(31)14-19/h4-10,14,20-21H,11-13,15-17H2,1-3H3,(H,40,41)
InChIKeyQZGLJVGUXUYPEB-UHFFFAOYSA-N
XLogP6.43
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 70997611
cyclopentyl-[(3S,5S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 42628916
[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002255
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 58002619
(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002213
1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 95161118
2-ethyl-1-[(3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 52839769
[(3S,5S)-3-(4-ethylphenyl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 42629041
morpholin-4-yl-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002278
2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]acetic acid;hydrochloride
CID 119921304
1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095594

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid (CID 67084033) is tert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid is CC(C)(C)N(CC1(C(=O)N2CC(c3ccc(OC(F)(F)F)cc3)CC(c3nc(-c4cccc(F)c4)no3)C2)CC1)C(=O)O.
What is the InChIKey of tert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid?
The InChIKey is QZGLJVGUXUYPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N4O5/c1-28(2,3)38(27(40)41)17-29(11-12-29)26(39)37-15-20(18-7-9-23(10-8-18)42-30(32,33)34)13-21(16-37)25-35-24(36-43-25)19-5-4-6-22(31)14-19/h4-10,14,20-21H,11-13,15-17H2,1-3H3,(H,40,41).
What are the key properties of tert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid?
tert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid has a molecular weight of 604.60 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid is sourced from PubChem (CID 67084033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).