N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide

C26H16ClF6N3O5 — CID 88879523

IUPACN-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESC[C@@](C#N)(COc1cc(C#N)ccc1Oc1ccc(OC(F)(F)F)cc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H16ClF6N3O5/c1-24(13-35,36-23(37)16-3-5-17(6-4-16)40-25(28,29)30)14-38-22-10-15(12-34)2-8-21(22)39-20-9-7-18(11-19(20)27)41-26(31,32)33/h2-11H,14H2,1H3,(H,36,37)/t24-/m1/s1
InChIKeySRJCGQQJNGWYAD-XMMPIXPASA-N
MW599.87 g/mol
LogP6.89
Rot. Bonds9

About N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide

N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 88879523) has the molecular formula C26H16ClF6N3O5 and a molecular weight of 599.87 g/mol. Its IUPAC name is N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID88879523
Molecular FormulaC26H16ClF6N3O5
Molecular Weight599.87 g/mol
Exact Mass599.07
IUPAC NameN-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESC[C@@](C#N)(COc1cc(C#N)ccc1Oc1ccc(OC(F)(F)F)cc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H16ClF6N3O5/c1-24(13-35,36-23(37)16-3-5-17(6-4-16)40-25(28,29)30)14-38-22-10-15(12-34)2-8-21(22)39-20-9-7-18(11-19(20)27)41-26(31,32)33/h2-11H,14H2,1H3,(H,36,37)/t24-/m1/s1
InChIKeySRJCGQQJNGWYAD-XMMPIXPASA-N
XLogP6.89
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.87
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 11338760
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 71549849
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11201492
N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 25004168
N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 140526805
N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 87383419
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118320
N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672749
N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 90459091
N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11454275

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide (CID 88879523) is N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide is C[C@@](C#N)(COc1cc(C#N)ccc1Oc1ccc(OC(F)(F)F)cc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is SRJCGQQJNGWYAD-XMMPIXPASA-N. The full InChI is InChI=1S/C26H16ClF6N3O5/c1-24(13-35,36-23(37)16-3-5-17(6-4-16)40-25(28,29)30)14-38-22-10-15(12-34)2-8-21(22)39-20-9-7-18(11-19(20)27)41-26(31,32)33/h2-11H,14H2,1H3,(H,36,37)/t24-/m1/s1.
What are the key properties of N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 599.87 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 88879523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).