N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide

C21H21F3N2O4 — CID 124672749

IUPACN-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCCCc1c(O)cccc1OC[C@@](C)(C#N)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4/c1-3-5-16-17(27)6-4-7-18(16)29-13-20(2,12-25)26-19(28)14-8-10-15(11-9-14)30-21(22,23)24/h4,6-11,27H,3,5,13H2,1-2H3,(H,26,28)/t20-/m1/s1
InChIKeyVHLVYJOXAMNNIE-HXUWFJFHSA-N
MW422.40 g/mol
LogP4.33
Rot. Bonds8

About N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide

N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 124672749) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID124672749
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC NameN-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCCCc1c(O)cccc1OC[C@@](C)(C#N)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4/c1-3-5-16-17(27)6-4-7-18(16)29-13-20(2,12-25)26-19(28)14-8-10-15(11-9-14)30-21(22,23)24/h4,6-11,27H,3,5,13H2,1-2H3,(H,26,28)/t20-/m1/s1
InChIKeyVHLVYJOXAMNNIE-HXUWFJFHSA-N
XLogP4.33
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 90459091
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672732
N-[(2S)-2-cyano-1-[3-[(2R)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672730
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 88879523
N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 86304856
tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate
CID 123363005
N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672602
N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide
CID 10225960
N-[2-cyano-1-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 10161424
N-(2-cyano-1-methoxypropan-2-yl)-2-(trifluoromethoxy)benzamide
CID 75497344

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide (CID 124672749) is N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide is CCCc1c(O)cccc1OC[C@@](C)(C#N)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is VHLVYJOXAMNNIE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-3-5-16-17(27)6-4-7-18(16)29-13-20(2,12-25)26-19(28)14-8-10-15(11-9-14)30-21(22,23)24/h4,6-11,27H,3,5,13H2,1-2H3,(H,26,28)/t20-/m1/s1.
What are the key properties of N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 422.40 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 124672749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).