2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide

C27H27ClF3NO2 — CID 71449130

IUPAC2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C27H27ClF3NO2/c1-18(32-25(33)26(2,3)34-23-15-13-22(28)14-16-23)24(20-7-5-4-6-8-20)17-19-9-11-21(12-10-19)27(29,30)31/h4-16,18,24H,17H2,1-3H3,(H,32,33)/t18-,24+/m0/s1
InChIKeyZLRSQTMAGSCJBZ-MHECFPHRSA-N
MW489.97 g/mol
LogP7.05
Rot. Bonds8

About 2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide

2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide (PubChem CID 71449130) has the molecular formula C27H27ClF3NO2 and a molecular weight of 489.97 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide
PubChem CID71449130
Molecular FormulaC27H27ClF3NO2
Molecular Weight489.97 g/mol
Exact Mass489.17
IUPAC Name2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C27H27ClF3NO2/c1-18(32-25(33)26(2,3)34-23-15-13-22(28)14-16-23)24(20-7-5-4-6-8-20)17-19-9-11-21(12-10-19)27(29,30)31/h4-16,18,24H,17H2,1-3H3,(H,32,33)/t18-,24+/m0/s1
InChIKeyZLRSQTMAGSCJBZ-MHECFPHRSA-N
XLogP7.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.97
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide (CID 71449130) is 2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide is C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide?
The InChIKey is ZLRSQTMAGSCJBZ-MHECFPHRSA-N. The full InChI is InChI=1S/C27H27ClF3NO2/c1-18(32-25(33)26(2,3)34-23-15-13-22(28)14-16-23)24(20-7-5-4-6-8-20)17-19-9-11-21(12-10-19)27(29,30)31/h4-16,18,24H,17H2,1-3H3,(H,32,33)/t18-,24+/m0/s1.
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide?
2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide has a molecular weight of 489.97 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-N-[(2S,3S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide is sourced from PubChem (CID 71449130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).