tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate

C29H30FN3O5 — CID 164524456

IUPACtert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3cc(O)cc(C(=O)Nc4ccccc4F)c3)cc2)CC1
InChIInChI=1S/C29H30FN3O5/c1-29(2,3)38-28(37)33-14-12-32(13-15-33)27(36)20-10-8-19(9-11-20)21-16-22(18-23(34)17-21)26(35)31-25-7-5-4-6-24(25)30/h4-11,16-18,34H,12-15H2,1-3H3,(H,31,35)
InChIKeyPLPTUINPJKZBTH-UHFFFAOYSA-N
MW519.57 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate (PubChem CID 164524456) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate
PubChem CID164524456
Molecular FormulaC29H30FN3O5
Molecular Weight519.57 g/mol
Exact Mass519.22
IUPAC Nametert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3cc(O)cc(C(=O)Nc4ccccc4F)c3)cc2)CC1
InChIInChI=1S/C29H30FN3O5/c1-29(2,3)38-28(37)33-14-12-32(13-15-33)27(36)20-10-8-19(9-11-20)21-16-22(18-23(34)17-21)26(35)31-25-7-5-4-6-24(25)30/h4-11,16-18,34H,12-15H2,1-3H3,(H,31,35)
InChIKeyPLPTUINPJKZBTH-UHFFFAOYSA-N
XLogP5.14
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate
CID 164524459
tert-butyl 4-[4-(6-fluoro-1H-indol-3-yl)benzoyl]piperazine-1-carboxylate
CID 135285743
tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 31351989
tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate
CID 175249109
tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate
CID 55991289
tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate
CID 175505692
tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate
CID 169133579
tert-butyl 4-[4-[6-amino-5-[(2-fluorophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524564
tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 155227917
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate
CID 175505705
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-fluorophenyl)benzamide
CID 109047920

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate (CID 164524456) is tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3cc(O)cc(C(=O)Nc4ccccc4F)c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is PLPTUINPJKZBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O5/c1-29(2,3)38-28(37)33-14-12-32(13-15-33)27(36)20-10-8-19(9-11-20)21-16-22(18-23(34)17-21)26(35)31-25-7-5-4-6-24(25)30/h4-11,16-18,34H,12-15H2,1-3H3,(H,31,35).
What are the key properties of tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 519.57 g/mol, XLogP of 5.14, 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-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 164524456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).