tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate

C30H32F3N5O5 — CID 167473594

IUPACtert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate
SMILESC[C@@H](NC(=O)c1ccc(=O)n(-c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3=O)c2)c1)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C30H32F3N5O5/c1-18(20-12-21(30(31,32)33)14-22(34)13-20)35-27(41)19-8-9-25(39)38(16-19)24-7-5-6-23(15-24)37-11-10-36(17-26(37)40)28(42)43-29(2,3)4/h5-9,12-16,18H,10-11,17,34H2,1-4H3,(H,35,41)/t18-/m1/s1
InChIKeyZAESLVQRHQRYRP-GOSISDBHSA-N
MW599.61 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate (PubChem CID 167473594) has the molecular formula C30H32F3N5O5 and a molecular weight of 599.61 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate
PubChem CID167473594
Molecular FormulaC30H32F3N5O5
Molecular Weight599.61 g/mol
Exact Mass599.24
IUPAC Nametert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate
SMILESC[C@@H](NC(=O)c1ccc(=O)n(-c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3=O)c2)c1)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C30H32F3N5O5/c1-18(20-12-21(30(31,32)33)14-22(34)13-20)35-27(41)19-8-9-25(39)38(16-19)24-7-5-6-23(15-24)37-11-10-36(17-26(37)40)28(42)43-29(2,3)4/h5-9,12-16,18H,10-11,17,34H2,1-4H3,(H,35,41)/t18-/m1/s1
InChIKeyZAESLVQRHQRYRP-GOSISDBHSA-N
XLogP4.51
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
CID 175582890
tert-butyl 4-(3-tert-butylphenyl)-3-oxopiperazine-1-carboxylate
CID 11688552
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 175847313
tert-butyl 4-[3-[[(1R)-1-[4-[(4-fluorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]phenyl]ethyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 177196916
N-[1-(4-tert-butylphenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 132654676
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 91955190
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide
CID 175583019
tert-butyl 4-dibenzofuran-3-yl-3-oxopiperazine-1-carboxylate
CID 175785787
N-[1-(4-methoxyphenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 132651870
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide
CID 167473500
N-[1-(4-bromophenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 55395402
2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate
CID 67084985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate (CID 167473594) is tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate is C[C@@H](NC(=O)c1ccc(=O)n(-c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3=O)c2)c1)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is ZAESLVQRHQRYRP-GOSISDBHSA-N. The full InChI is InChI=1S/C30H32F3N5O5/c1-18(20-12-21(30(31,32)33)14-22(34)13-20)35-27(41)19-8-9-25(39)38(16-19)24-7-5-6-23(15-24)37-11-10-36(17-26(37)40)28(42)43-29(2,3)4/h5-9,12-16,18H,10-11,17,34H2,1-4H3,(H,35,41)/t18-/m1/s1.
What are the key properties of tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 599.61 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 167473594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).