N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C27H25ClF3N3O3 — CID 59682349

IUPACN-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(O)(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C27H25ClF3N3O3/c1-17(34-24(35)25(2,3)37-23-12-9-21(16-33-23)27(29,30)31)26(36,14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,36H,14H2,1-3H3,(H,34,35)/t17-,26?/m0/s1
InChIKeyKHAHHCRELJSXME-WFFHQLTOSA-N
MW531.96 g/mol
LogP5.42
Rot. Bonds8

About N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 59682349) has the molecular formula C27H25ClF3N3O3 and a molecular weight of 531.96 g/mol. Its IUPAC name is N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

Compound NameN-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
PubChem CID59682349
Molecular FormulaC27H25ClF3N3O3
Molecular Weight531.96 g/mol
Exact Mass531.15
IUPAC NameN-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(O)(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C27H25ClF3N3O3/c1-17(34-24(35)25(2,3)37-23-12-9-21(16-33-23)27(29,30)31)26(36,14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,36H,14H2,1-3H3,(H,34,35)/t17-,26?/m0/s1
InChIKeyKHAHHCRELJSXME-WFFHQLTOSA-N
XLogP5.42
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.96
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The IUPAC name of N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 59682349) is N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.
What is the SMILES notation for N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The canonical SMILES for N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(O)(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The InChIKey is KHAHHCRELJSXME-WFFHQLTOSA-N. The full InChI is InChI=1S/C27H25ClF3N3O3/c1-17(34-24(35)25(2,3)37-23-12-9-21(16-33-23)27(29,30)31)26(36,14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,36H,14H2,1-3H3,(H,34,35)/t17-,26?/m0/s1.
What are the key properties of N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 531.96 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 59682349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).