(3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide

C16H17F3N4O — CID 125140422

IUPAC(3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)N[C@@H]2C[C@H]2c2cc(F)c(F)c(F)c2)C[C@@H]1C#N
InChIInChI=1S/C16H17F3N4O/c1-22-2-3-23(8-10(22)7-20)16(24)21-14-6-11(14)9-4-12(17)15(19)13(18)5-9/h4-5,10-11,14H,2-3,6,8H2,1H3,(H,21,24)/t10-,11-,14+/m0/s1
InChIKeyJHFRALNYOKUEIV-COPLHBTASA-N
MW338.33 g/mol
LogP1.81
Rot. Bonds2

About (3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide

(3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide (PubChem CID 125140422) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is (3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide
PubChem CID125140422
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name(3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)N[C@@H]2C[C@H]2c2cc(F)c(F)c(F)c2)C[C@@H]1C#N
InChIInChI=1S/C16H17F3N4O/c1-22-2-3-23(8-10(22)7-20)16(24)21-14-6-11(14)9-4-12(17)15(19)13(18)5-9/h4-5,10-11,14H,2-3,6,8H2,1H3,(H,21,24)/t10-,11-,14+/m0/s1
InChIKeyJHFRALNYOKUEIV-COPLHBTASA-N
XLogP1.81
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide?
The IUPAC name of (3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide (CID 125140422) is (3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide.
What is the SMILES notation for (3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide?
The canonical SMILES for (3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide is CN1CCN(C(=O)N[C@@H]2C[C@H]2c2cc(F)c(F)c(F)c2)C[C@@H]1C#N.
What is the InChIKey of (3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide?
The InChIKey is JHFRALNYOKUEIV-COPLHBTASA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-22-2-3-23(8-10(22)7-20)16(24)21-14-6-11(14)9-4-12(17)15(19)13(18)5-9/h4-5,10-11,14H,2-3,6,8H2,1H3,(H,21,24)/t10-,11-,14+/m0/s1.
What are the key properties of (3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide?
(3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide has a molecular weight of 338.33 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide is sourced from PubChem (CID 125140422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).