N-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide

C21H19ClF4N4O3 — CID 146435182

IUPACN-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@]1(C)C(=O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF4N4O3/c1-12(31)28-11-20(2)19(33)29(18-16(23)7-15(22)8-27-18)10-17(32)30(20)9-13-3-5-14(6-4-13)21(24,25)26/h3-8H,9-11H2,1-2H3,(H,28,31)/t20-/m0/s1
InChIKeyPGGRTPWXJLYGLQ-FQEVSTJZSA-N
MW486.85 g/mol
LogP3.16
Rot. Bonds5

About N-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide

N-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide (PubChem CID 146435182) has the molecular formula C21H19ClF4N4O3 and a molecular weight of 486.85 g/mol. Its IUPAC name is N-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide
PubChem CID146435182
Molecular FormulaC21H19ClF4N4O3
Molecular Weight486.85 g/mol
Exact Mass486.11
IUPAC NameN-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@]1(C)C(=O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF4N4O3/c1-12(31)28-11-20(2)19(33)29(18-16(23)7-15(22)8-27-18)10-17(32)30(20)9-13-3-5-14(6-4-13)21(24,25)26/h3-8H,9-11H2,1-2H3,(H,28,31)/t20-/m0/s1
InChIKeyPGGRTPWXJLYGLQ-FQEVSTJZSA-N
XLogP3.16
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.85
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide (CID 146435182) is N-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide is CC(=O)NC[C@@]1(C)C(=O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide?
The InChIKey is PGGRTPWXJLYGLQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19ClF4N4O3/c1-12(31)28-11-20(2)19(33)29(18-16(23)7-15(22)8-27-18)10-17(32)30(20)9-13-3-5-14(6-4-13)21(24,25)26/h3-8H,9-11H2,1-2H3,(H,28,31)/t20-/m0/s1.
What are the key properties of N-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide?
N-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide has a molecular weight of 486.85 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide is sourced from PubChem (CID 146435182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).