(2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C20H16ClF7N4O3 — CID 175525862

IUPAC(2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(OC(F)(F)F)c(F)c1)c1cnc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H16ClF7N4O3/c1-9-17(33)29-4-5-32(9)18(34)31-15(11-6-12(21)16(30-8-11)19(23,24)25)10-2-3-14(13(22)7-10)35-20(26,27)28/h2-3,6-9,15H,4-5H2,1H3,(H,29,33)(H,31,34)/t9-,15?/m1/s1
InChIKeyGOLJYONBJYDYFA-WXMRUQJCSA-N
MW528.81 g/mol
LogP4.41
Rot. Bonds4

About (2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 175525862) has the molecular formula C20H16ClF7N4O3 and a molecular weight of 528.81 g/mol. Its IUPAC name is (2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID175525862
Molecular FormulaC20H16ClF7N4O3
Molecular Weight528.81 g/mol
Exact Mass528.08
IUPAC Name(2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(OC(F)(F)F)c(F)c1)c1cnc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H16ClF7N4O3/c1-9-17(33)29-4-5-32(9)18(34)31-15(11-6-12(21)16(30-8-11)19(23,24)25)10-2-3-14(13(22)7-10)35-20(26,27)28/h2-3,6-9,15H,4-5H2,1H3,(H,29,33)(H,31,34)/t9-,15?/m1/s1
InChIKeyGOLJYONBJYDYFA-WXMRUQJCSA-N
XLogP4.41
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.81
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 175525862) is (2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(OC(F)(F)F)c(F)c1)c1cnc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of (2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is GOLJYONBJYDYFA-WXMRUQJCSA-N. The full InChI is InChI=1S/C20H16ClF7N4O3/c1-9-17(33)29-4-5-32(9)18(34)31-15(11-6-12(21)16(30-8-11)19(23,24)25)10-2-3-14(13(22)7-10)35-20(26,27)28/h2-3,6-9,15H,4-5H2,1H3,(H,29,33)(H,31,34)/t9-,15?/m1/s1.
What are the key properties of (2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 528.81 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 175525862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).