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

C21H22F3N5O2 — CID 11697749

IUPAC(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5-methoxy-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
SMILESCOc1cncc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)c1
InChIInChI=1S/C21H22F3N5O2/c1-13-12-29(20(30)27-16-6-18(31-3)10-26-9-16)14(2)11-28(13)17-5-4-15(8-25)19(7-17)21(22,23)24/h4-7,9-10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1
InChIKeyUDTLORPXACRJRN-UONOGXRCSA-N
MW433.43 g/mol
LogP4.11
Rot. Bonds3

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

(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5-methoxy-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 11697749) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5-methoxy-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5-methoxy-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
PubChem CID11697749
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5-methoxy-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
SMILESCOc1cncc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)c1
InChIInChI=1S/C21H22F3N5O2/c1-13-12-29(20(30)27-16-6-18(31-3)10-26-9-16)14(2)11-28(13)17-5-4-15(8-25)19(7-17)21(22,23)24/h4-7,9-10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1
InChIKeyUDTLORPXACRJRN-UONOGXRCSA-N
XLogP4.11
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.11
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-(5-methoxy-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5-methoxy-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide (CID 11697749) is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5-methoxy-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5-methoxy-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5-methoxy-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide is COc1cncc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)c1.
What is the InChIKey of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5-methoxy-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is UDTLORPXACRJRN-UONOGXRCSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-13-12-29(20(30)27-16-6-18(31-3)10-26-9-16)14(2)11-28(13)17-5-4-15(8-25)19(7-17)21(22,23)24/h4-7,9-10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1.
What are the key properties of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5-methoxy-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5-methoxy-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 4.11, 3 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-(5-methoxy-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 11697749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).