(2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide

C20H19ClF3N5O — CID 11532211

IUPAC(2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(Cl)nc1
InChIInChI=1S/C20H19ClF3N5O/c1-12-11-29(19(30)27-15-4-6-18(21)26-9-15)13(2)10-28(12)16-5-3-14(8-25)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,27,30)/t12-,13+/m0/s1
InChIKeyUJICGDSRLDKUIK-QWHCGFSZSA-N
MW437.85 g/mol
LogP4.76
Rot. Bonds2

About (2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide

(2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 11532211) has the molecular formula C20H19ClF3N5O and a molecular weight of 437.85 g/mol. Its IUPAC name is (2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
PubChem CID11532211
Molecular FormulaC20H19ClF3N5O
Molecular Weight437.85 g/mol
Exact Mass437.12
IUPAC Name(2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(Cl)nc1
InChIInChI=1S/C20H19ClF3N5O/c1-12-11-29(19(30)27-15-4-6-18(21)26-9-15)13(2)10-28(12)16-5-3-14(8-25)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,27,30)/t12-,13+/m0/s1
InChIKeyUJICGDSRLDKUIK-QWHCGFSZSA-N
XLogP4.76
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide (CID 11532211) is (2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide is C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(Cl)nc1.
What is the InChIKey of (2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is UJICGDSRLDKUIK-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H19ClF3N5O/c1-12-11-29(19(30)27-15-4-6-18(21)26-9-15)13(2)10-28(12)16-5-3-14(8-25)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,27,30)/t12-,13+/m0/s1.
What are the key properties of (2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
(2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 437.85 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-(6-chloro-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 11532211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).