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

C24H26F3N5O2 — CID 139900039

IUPAC(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2C[C@@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@@H]2C)cc(C2CC2)n1
InChIInChI=1S/C24H26F3N5O2/c1-14-13-32(23(33)29-18-8-21(16-4-5-16)30-22(9-18)34-3)15(2)12-31(14)19-7-6-17(11-28)20(10-19)24(25,26)27/h6-10,14-16H,4-5,12-13H2,1-3H3,(H,29,30,33)/t14-,15+/m1/s1
InChIKeyRWHPSSXKPHHXBX-CABCVRRESA-N
MW473.50 g/mol
LogP4.99
Rot. Bonds4

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

(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 139900039) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
PubChem CID139900039
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2C[C@@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@@H]2C)cc(C2CC2)n1
InChIInChI=1S/C24H26F3N5O2/c1-14-13-32(23(33)29-18-8-21(16-4-5-16)30-22(9-18)34-3)15(2)12-31(14)19-7-6-17(11-28)20(10-19)24(25,26)27/h6-10,14-16H,4-5,12-13H2,1-3H3,(H,29,30,33)/t14-,15+/m1/s1
InChIKeyRWHPSSXKPHHXBX-CABCVRRESA-N
XLogP4.99
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide (CID 139900039) is (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide is COc1cc(NC(=O)N2C[C@@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@@H]2C)cc(C2CC2)n1.
What is the InChIKey of (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is RWHPSSXKPHHXBX-CABCVRRESA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-14-13-32(23(33)29-18-8-21(16-4-5-16)30-22(9-18)34-3)15(2)12-31(14)19-7-6-17(11-28)20(10-19)24(25,26)27/h6-10,14-16H,4-5,12-13H2,1-3H3,(H,29,30,33)/t14-,15+/m1/s1.
What are the key properties of (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 473.50 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 139900039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).