(3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C15H21F3N4O2 — CID 97329040

IUPAC(3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCOc1cccc(CNC(=O)N2CCN(CC(F)(F)F)[C@@H](C)C2)n1
InChIInChI=1S/C15H21F3N4O2/c1-11-9-21(6-7-22(11)10-15(16,17)18)14(23)19-8-12-4-3-5-13(20-12)24-2/h3-5,11H,6-10H2,1-2H3,(H,19,23)/t11-/m0/s1
InChIKeySQGYVHNGVNSVHR-NSHDSACASA-N
MW346.35 g/mol
LogP1.87
Rot. Bonds4

About (3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

(3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 97329040) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is (3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID97329040
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name(3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCOc1cccc(CNC(=O)N2CCN(CC(F)(F)F)[C@@H](C)C2)n1
InChIInChI=1S/C15H21F3N4O2/c1-11-9-21(6-7-22(11)10-15(16,17)18)14(23)19-8-12-4-3-5-13(20-12)24-2/h3-5,11H,6-10H2,1-2H3,(H,19,23)/t11-/m0/s1
InChIKeySQGYVHNGVNSVHR-NSHDSACASA-N
XLogP1.87
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of (3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 97329040) is (3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for (3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is COc1cccc(CNC(=O)N2CCN(CC(F)(F)F)[C@@H](C)C2)n1.
What is the InChIKey of (3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is SQGYVHNGVNSVHR-NSHDSACASA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-11-9-21(6-7-22(11)10-15(16,17)18)14(23)19-8-12-4-3-5-13(20-12)24-2/h3-5,11H,6-10H2,1-2H3,(H,19,23)/t11-/m0/s1.
What are the key properties of (3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
(3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 346.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 97329040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).