4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide

C27H25ClF4N4O2 — CID 58921452

IUPAC4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C27H25ClF4N4O2/c1-18(37)35-9-11-36(12-10-35)25(38)34-26(16-19-5-3-2-4-6-19,24-8-7-22(28)17-33-24)20-13-21(27(30,31)32)15-23(29)14-20/h2-8,13-15,17H,9-12,16H2,1H3,(H,34,38)/t26-/m0/s1
InChIKeyROOFDSAIHUSNLC-SANMLTNESA-N
MW548.97 g/mol
LogP5.25
Rot. Bonds5

About 4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide

4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide (PubChem CID 58921452) has the molecular formula C27H25ClF4N4O2 and a molecular weight of 548.97 g/mol. Its IUPAC name is 4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide
PubChem CID58921452
Molecular FormulaC27H25ClF4N4O2
Molecular Weight548.97 g/mol
Exact Mass548.16
IUPAC Name4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C27H25ClF4N4O2/c1-18(37)35-9-11-36(12-10-35)25(38)34-26(16-19-5-3-2-4-6-19,24-8-7-22(28)17-33-24)20-13-21(27(30,31)32)15-23(29)14-20/h2-8,13-15,17H,9-12,16H2,1H3,(H,34,38)/t26-/m0/s1
InChIKeyROOFDSAIHUSNLC-SANMLTNESA-N
XLogP5.25
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.97
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide (CID 58921452) is 4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)CC1.
What is the InChIKey of 4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide?
The InChIKey is ROOFDSAIHUSNLC-SANMLTNESA-N. The full InChI is InChI=1S/C27H25ClF4N4O2/c1-18(37)35-9-11-36(12-10-35)25(38)34-26(16-19-5-3-2-4-6-19,24-8-7-22(28)17-33-24)20-13-21(27(30,31)32)15-23(29)14-20/h2-8,13-15,17H,9-12,16H2,1H3,(H,34,38)/t26-/m0/s1.
What are the key properties of 4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide?
4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide has a molecular weight of 548.97 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 58921452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).