tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate

C30H30F3N3O5 — CID 164524459

IUPACtert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3cc(O)cc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)cc2)CC1
InChIInChI=1S/C30H30F3N3O5/c1-29(2,3)41-28(40)36-13-11-35(12-14-36)27(39)20-9-7-19(8-10-20)21-15-22(17-25(37)16-21)26(38)34-24-6-4-5-23(18-24)30(31,32)33/h4-10,15-18,37H,11-14H2,1-3H3,(H,34,38)
InChIKeyUZZIVYMKZFMFMM-UHFFFAOYSA-N
MW569.58 g/mol
LogP6.02
Rot. Bonds4

About tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate (PubChem CID 164524459) has the molecular formula C30H30F3N3O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate
PubChem CID164524459
Molecular FormulaC30H30F3N3O5
Molecular Weight569.58 g/mol
Exact Mass569.21
IUPAC Nametert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3cc(O)cc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)cc2)CC1
InChIInChI=1S/C30H30F3N3O5/c1-29(2,3)41-28(40)36-13-11-35(12-14-36)27(39)20-9-7-19(8-10-20)21-15-22(17-25(37)16-21)26(38)34-24-6-4-5-23(18-24)30(31,32)33/h4-10,15-18,37H,11-14H2,1-3H3,(H,34,38)
InChIKeyUZZIVYMKZFMFMM-UHFFFAOYSA-N
XLogP6.02
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate
CID 164524456
4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 109049168
tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate
CID 175505705
2-[4-(4-methylpiperidine-1-carbonyl)anilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54830576
3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54835179
tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate
CID 175249109
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
3-[[2-oxo-2-[4-(piperidine-1-carbonyl)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844480
3-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844350
3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54842854
tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
CID 166845071
N-ethyl-2-[4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoyl]piperazin-1-yl]acetamide
CID 55567073

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate (CID 164524459) is tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3cc(O)cc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is UZZIVYMKZFMFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5/c1-29(2,3)41-28(40)36-13-11-35(12-14-36)27(39)20-9-7-19(8-10-20)21-15-22(17-25(37)16-21)26(38)34-24-6-4-5-23(18-24)30(31,32)33/h4-10,15-18,37H,11-14H2,1-3H3,(H,34,38).
What are the key properties of tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 569.58 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 164524459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).