(2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide

C26H25ClN4O — CID 139426238

IUPAC(2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
SMILESCn1cc(-c2ccc(NC(=O)[C@@H](NCCc3ccc(Cl)cc3)c3ccccc3)cc2)cn1
InChIInChI=1S/C26H25ClN4O/c1-31-18-22(17-29-31)20-9-13-24(14-10-20)30-26(32)25(21-5-3-2-4-6-21)28-16-15-19-7-11-23(27)12-8-19/h2-14,17-18,25,28H,15-16H2,1H3,(H,30,32)/t25-/m0/s1
InChIKeyJHCUXHVMURWXCC-VWLOTQADSA-N
MW444.97 g/mol
LogP5.25
Rot. Bonds8

About (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide

(2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide (PubChem CID 139426238) has the molecular formula C26H25ClN4O and a molecular weight of 444.97 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
PubChem CID139426238
Molecular FormulaC26H25ClN4O
Molecular Weight444.97 g/mol
Exact Mass444.17
IUPAC Name(2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
SMILESCn1cc(-c2ccc(NC(=O)[C@@H](NCCc3ccc(Cl)cc3)c3ccccc3)cc2)cn1
InChIInChI=1S/C26H25ClN4O/c1-31-18-22(17-29-31)20-9-13-24(14-10-20)30-26(32)25(21-5-3-2-4-6-21)28-16-15-19-7-11-23(27)12-8-19/h2-14,17-18,25,28H,15-16H2,1H3,(H,30,32)/t25-/m0/s1
InChIKeyJHCUXHVMURWXCC-VWLOTQADSA-N
XLogP5.25
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide (CID 139426238) is (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide is Cn1cc(-c2ccc(NC(=O)[C@@H](NCCc3ccc(Cl)cc3)c3ccccc3)cc2)cn1.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
The InChIKey is JHCUXHVMURWXCC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25ClN4O/c1-31-18-22(17-29-31)20-9-13-24(14-10-20)30-26(32)25(21-5-3-2-4-6-21)28-16-15-19-7-11-23(27)12-8-19/h2-14,17-18,25,28H,15-16H2,1H3,(H,30,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
(2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide has a molecular weight of 444.97 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 139426238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).