(2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide

C18H17F6N5O3 — CID 166110874

IUPAC(2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C18H17F6N5O3/c1-9-15(30)25-6-7-29(9)16(31)26-14(12-8-13(28-27-12)17(19,20)21)10-2-4-11(5-3-10)32-18(22,23)24/h2-5,8-9,14H,6-7H2,1H3,(H,25,30)(H,26,31)(H,27,28)/t9-,14-/m1/s1
InChIKeyIXEKXYGAORRYIT-YMTOWFKASA-N
MW465.35 g/mol
LogP2.95
Rot. Bonds4

About (2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide

(2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide (PubChem CID 166110874) has the molecular formula C18H17F6N5O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is (2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide
PubChem CID166110874
Molecular FormulaC18H17F6N5O3
Molecular Weight465.35 g/mol
Exact Mass465.12
IUPAC Name(2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C18H17F6N5O3/c1-9-15(30)25-6-7-29(9)16(31)26-14(12-8-13(28-27-12)17(19,20)21)10-2-4-11(5-3-10)32-18(22,23)24/h2-5,8-9,14H,6-7H2,1H3,(H,25,30)(H,26,31)(H,27,28)/t9-,14-/m1/s1
InChIKeyIXEKXYGAORRYIT-YMTOWFKASA-N
XLogP2.95
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of (2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide (CID 166110874) is (2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of (2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide?
The InChIKey is IXEKXYGAORRYIT-YMTOWFKASA-N. The full InChI is InChI=1S/C18H17F6N5O3/c1-9-15(30)25-6-7-29(9)16(31)26-14(12-8-13(28-27-12)17(19,20)21)10-2-4-11(5-3-10)32-18(22,23)24/h2-5,8-9,14H,6-7H2,1H3,(H,25,30)(H,26,31)(H,27,28)/t9-,14-/m1/s1.
What are the key properties of (2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide?
(2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide has a molecular weight of 465.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 166110874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).