N-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide

C27H27ClF3N3O2 — CID 142807522

IUPACN-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide
SMILESC=Cc1cccc(C(Cc2ccc(Cl)cc2)C(C)NC(=O)C(C)(C)Oc2cc(C(F)(F)F)ncn2)c1
InChIInChI=1S/C27H27ClF3N3O2/c1-5-18-7-6-8-20(13-18)22(14-19-9-11-21(28)12-10-19)17(2)34-25(35)26(3,4)36-24-15-23(27(29,30)31)32-16-33-24/h5-13,15-17,22H,1,14H2,2-4H3,(H,34,35)
InChIKeyKBKYWTHXYGVKKM-UHFFFAOYSA-N
MW517.98 g/mol
LogP6.48
Rot. Bonds9

About N-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide

N-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide (PubChem CID 142807522) has the molecular formula C27H27ClF3N3O2 and a molecular weight of 517.98 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide
PubChem CID142807522
Molecular FormulaC27H27ClF3N3O2
Molecular Weight517.98 g/mol
Exact Mass517.17
IUPAC NameN-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide
SMILESC=Cc1cccc(C(Cc2ccc(Cl)cc2)C(C)NC(=O)C(C)(C)Oc2cc(C(F)(F)F)ncn2)c1
InChIInChI=1S/C27H27ClF3N3O2/c1-5-18-7-6-8-20(13-18)22(14-19-9-11-21(28)12-10-19)17(2)34-25(35)26(3,4)36-24-15-23(27(29,30)31)32-16-33-24/h5-13,15-17,22H,1,14H2,2-4H3,(H,34,35)
InChIKeyKBKYWTHXYGVKKM-UHFFFAOYSA-N
XLogP6.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.98
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-chlorophenyl)-3-(5-fluoro-3-pyridinyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide
CID 22270355
N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide
CID 142807467
N-[4-(4-chlorophenyl)-3-(3-methylphenyl)butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide;ethane
CID 142807512
3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide
CID 163924092
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide;ethane
CID 91332393
N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 59846824
6-[1-[[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-carboxamide
CID 59846819
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide
CID 142807556
N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide
CID 23404721
N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-dichlorophenoxy)-2-methylpropanamide
CID 23404712
N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 25119024
2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide
CID 89225064

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide (CID 142807522) is N-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide is C=Cc1cccc(C(Cc2ccc(Cl)cc2)C(C)NC(=O)C(C)(C)Oc2cc(C(F)(F)F)ncn2)c1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide?
The InChIKey is KBKYWTHXYGVKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O2/c1-5-18-7-6-8-20(13-18)22(14-19-9-11-21(28)12-10-19)17(2)34-25(35)26(3,4)36-24-15-23(27(29,30)31)32-16-33-24/h5-13,15-17,22H,1,14H2,2-4H3,(H,34,35).
What are the key properties of N-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide?
N-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide has a molecular weight of 517.98 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-3-(3-ethenylphenyl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide is sourced from PubChem (CID 142807522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).