(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide

C22H23ClF6N8O2 — CID 178109589

IUPAC(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1[C@@H](CC(F)(F)F)C(=O)Nc1ccc(N2CC(C)O[C@@H](C)C2)cc1-c1nn[nH]n1
InChIInChI=1S/C22H23ClF6N8O2/c1-10-8-36(9-11(2)39-10)13-4-5-15(14(6-13)19-31-34-35-32-19)30-20(38)16(7-21(24,25)26)37-12(3)17(23)18(33-37)22(27,28)29/h4-6,10-11,16H,7-9H2,1-3H3,(H,30,38)(H,31,32,34,35)/t10-,11?,16-/m0/s1
InChIKeyIPZUBPGVBVFOOL-HOVBKMTKSA-N
MW580.92 g/mol
LogP4.79
Rot. Bonds6

About (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide

(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide (PubChem CID 178109589) has the molecular formula C22H23ClF6N8O2 and a molecular weight of 580.92 g/mol. Its IUPAC name is (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound Name(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide
PubChem CID178109589
Molecular FormulaC22H23ClF6N8O2
Molecular Weight580.92 g/mol
Exact Mass580.15
IUPAC Name(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1[C@@H](CC(F)(F)F)C(=O)Nc1ccc(N2CC(C)O[C@@H](C)C2)cc1-c1nn[nH]n1
InChIInChI=1S/C22H23ClF6N8O2/c1-10-8-36(9-11(2)39-10)13-4-5-15(14(6-13)19-31-34-35-32-19)30-20(38)16(7-21(24,25)26)37-12(3)17(23)18(33-37)22(27,28)29/h4-6,10-11,16H,7-9H2,1-3H3,(H,30,38)(H,31,32,34,35)/t10-,11?,16-/m0/s1
InChIKeyIPZUBPGVBVFOOL-HOVBKMTKSA-N
XLogP4.79
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.92
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide?
The IUPAC name of (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide (CID 178109589) is (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide is Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](CC(F)(F)F)C(=O)Nc1ccc(N2CC(C)O[C@@H](C)C2)cc1-c1nn[nH]n1.
What is the InChIKey of (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide?
The InChIKey is IPZUBPGVBVFOOL-HOVBKMTKSA-N. The full InChI is InChI=1S/C22H23ClF6N8O2/c1-10-8-36(9-11(2)39-10)13-4-5-15(14(6-13)19-31-34-35-32-19)30-20(38)16(7-21(24,25)26)37-12(3)17(23)18(33-37)22(27,28)29/h4-6,10-11,16H,7-9H2,1-3H3,(H,30,38)(H,31,32,34,35)/t10-,11?,16-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide?
(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide has a molecular weight of 580.92 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 178109589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).