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

C23H26F3N5O2 — CID 69108663

IUPAC(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-ethyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
SMILESCCc1cc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cc(OC)n1
InChIInChI=1S/C23H26F3N5O2/c1-5-17-8-18(9-21(28-17)33-4)29-22(32)31-13-14(2)30(12-15(31)3)19-7-6-16(11-27)20(10-19)23(24,25)26/h6-10,14-15H,5,12-13H2,1-4H3,(H,28,29,32)/t14-,15+/m0/s1
InChIKeyZVVMFALKIILKNQ-LSDHHAIUSA-N
MW461.49 g/mol
LogP4.67
Rot. Bonds4

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

(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-ethyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 69108663) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-ethyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-ethyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
PubChem CID69108663
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-ethyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
SMILESCCc1cc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cc(OC)n1
InChIInChI=1S/C23H26F3N5O2/c1-5-17-8-18(9-21(28-17)33-4)29-22(32)31-13-14(2)30(12-15(31)3)19-7-6-16(11-27)20(10-19)23(24,25)26/h6-10,14-15H,5,12-13H2,1-4H3,(H,28,29,32)/t14-,15+/m0/s1
InChIKeyZVVMFALKIILKNQ-LSDHHAIUSA-N
XLogP4.67
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-ethyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-ethyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide (CID 69108663) is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-ethyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-ethyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-ethyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide is CCc1cc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cc(OC)n1.
What is the InChIKey of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-ethyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is ZVVMFALKIILKNQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-5-17-8-18(9-21(28-17)33-4)29-22(32)31-13-14(2)30(12-15(31)3)19-7-6-16(11-27)20(10-19)23(24,25)26/h6-10,14-15H,5,12-13H2,1-4H3,(H,28,29,32)/t14-,15+/m0/s1.
What are the key properties of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-ethyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-ethyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-ethyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 69108663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).