(2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide

C21H18ClF4N3O2 — CID 70815942

IUPAC(2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide
SMILESC[C@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(CO)c(F)c1
InChIInChI=1S/C21H18ClF4N3O2/c1-12(13-5-6-14(11-30)18(23)7-13)20(31)27-10-17-9-19(21(24,25)26)28-29(17)16-4-2-3-15(22)8-16/h2-9,12,30H,10-11H2,1H3,(H,27,31)/t12-/m0/s1
InChIKeyMTRZPQSTLDDQMM-LBPRGKRZSA-N
MW455.84 g/mol
LogP4.60
Rot. Bonds6

About (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide

(2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide (PubChem CID 70815942) has the molecular formula C21H18ClF4N3O2 and a molecular weight of 455.84 g/mol. Its IUPAC name is (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide
PubChem CID70815942
Molecular FormulaC21H18ClF4N3O2
Molecular Weight455.84 g/mol
Exact Mass455.10
IUPAC Name(2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide
SMILESC[C@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(CO)c(F)c1
InChIInChI=1S/C21H18ClF4N3O2/c1-12(13-5-6-14(11-30)18(23)7-13)20(31)27-10-17-9-19(21(24,25)26)28-29(17)16-4-2-3-15(22)8-16/h2-9,12,30H,10-11H2,1H3,(H,27,31)/t12-/m0/s1
InChIKeyMTRZPQSTLDDQMM-LBPRGKRZSA-N
XLogP4.60
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.84
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide?
The IUPAC name of (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide (CID 70815942) is (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide?
The canonical SMILES for (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide is C[C@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(CO)c(F)c1.
What is the InChIKey of (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide?
The InChIKey is MTRZPQSTLDDQMM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18ClF4N3O2/c1-12(13-5-6-14(11-30)18(23)7-13)20(31)27-10-17-9-19(21(24,25)26)28-29(17)16-4-2-3-15(22)8-16/h2-9,12,30H,10-11H2,1H3,(H,27,31)/t12-/m0/s1.
What are the key properties of (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide?
(2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide has a molecular weight of 455.84 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide is sourced from PubChem (CID 70815942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).