[(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

C25H24ClF3N4O4 — CID 89227095

IUPAC[(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESNC(=O)[C@@H](Cc1cc(Cl)c(N)c(C(F)(F)F)c1)OC(=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C25H24ClF3N4O4/c26-18-10-13(9-17(21(18)30)25(27,28)29)11-20(22(31)34)37-24(36)33-7-5-14(6-8-33)16-12-15-3-1-2-4-19(15)32-23(16)35/h1-4,9-10,12,14,20H,5-8,11,30H2,(H2,31,34)(H,32,35)/t20-/m1/s1
InChIKeyGMFGHUHBFUFIHX-HXUWFJFHSA-N
MW536.94 g/mol
LogP4.20
Rot. Bonds5

About [(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

[(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 89227095) has the molecular formula C25H24ClF3N4O4 and a molecular weight of 536.94 g/mol. Its IUPAC name is [(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
PubChem CID89227095
Molecular FormulaC25H24ClF3N4O4
Molecular Weight536.94 g/mol
Exact Mass536.14
IUPAC Name[(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESNC(=O)[C@@H](Cc1cc(Cl)c(N)c(C(F)(F)F)c1)OC(=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C25H24ClF3N4O4/c26-18-10-13(9-17(21(18)30)25(27,28)29)11-20(22(31)34)37-24(36)33-7-5-14(6-8-33)16-12-15-3-1-2-4-19(15)32-23(16)35/h1-4,9-10,12,14,20H,5-8,11,30H2,(H2,31,34)(H,32,35)/t20-/m1/s1
InChIKeyGMFGHUHBFUFIHX-HXUWFJFHSA-N
XLogP4.20
TPSA131.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.94
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 89227095) is [(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is NC(=O)[C@@H](Cc1cc(Cl)c(N)c(C(F)(F)F)c1)OC(=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1.
What is the InChIKey of [(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The InChIKey is GMFGHUHBFUFIHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4/c26-18-10-13(9-17(21(18)30)25(27,28)29)11-20(22(31)34)37-24(36)33-7-5-14(6-8-33)16-12-15-3-1-2-4-19(15)32-23(16)35/h1-4,9-10,12,14,20H,5-8,11,30H2,(H2,31,34)(H,32,35)/t20-/m1/s1.
What are the key properties of [(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
[(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 536.94 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 89227095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).