(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one

C19H21ClF3N5O — CID 69179267

IUPAC(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
SMILESNc1c(Cl)cc(C[C@@H](N)C(=O)N2CCN(c3ccncc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H21ClF3N5O/c20-15-10-12(9-14(17(15)25)19(21,22)23)11-16(24)18(29)28-7-5-27(6-8-28)13-1-3-26-4-2-13/h1-4,9-10,16H,5-8,11,24-25H2/t16-/m1/s1
InChIKeyGDBJDDKDYWYNQF-MRXNPFEDSA-N
MW427.86 g/mol
LogP2.55
Rot. Bonds4

About (2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one

(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 69179267) has the molecular formula C19H21ClF3N5O and a molecular weight of 427.86 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
PubChem CID69179267
Molecular FormulaC19H21ClF3N5O
Molecular Weight427.86 g/mol
Exact Mass427.14
IUPAC Name(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
SMILESNc1c(Cl)cc(C[C@@H](N)C(=O)N2CCN(c3ccncc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H21ClF3N5O/c20-15-10-12(9-14(17(15)25)19(21,22)23)11-16(24)18(29)28-7-5-27(6-8-28)13-1-3-26-4-2-13/h1-4,9-10,16H,5-8,11,24-25H2/t16-/m1/s1
InChIKeyGDBJDDKDYWYNQF-MRXNPFEDSA-N
XLogP2.55
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 72569282
(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 68590975
(2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide
CID 173145694
2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 69182291
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one
CID 68592706
[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide
CID 162088372
(2S)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22691202
(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 174577868
2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid
CID 142779246
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119827481
(2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one
CID 142773339
2-amino-3-(2,4-dichlorophenyl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]propan-1-one
CID 69184296

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one (CID 69179267) is (2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one is Nc1c(Cl)cc(C[C@@H](N)C(=O)N2CCN(c3ccncc3)CC2)cc1C(F)(F)F.
What is the InChIKey of (2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is GDBJDDKDYWYNQF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21ClF3N5O/c20-15-10-12(9-14(17(15)25)19(21,22)23)11-16(24)18(29)28-7-5-27(6-8-28)13-1-3-26-4-2-13/h1-4,9-10,16H,5-8,11,24-25H2/t16-/m1/s1.
What are the key properties of (2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 427.86 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 69179267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).