(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide

C21H22F3NO — CID 58111801

IUPAC(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide
SMILESCCCc1cc(F)ccc1/C=C/C(=O)N[C@H](C)c1cc(F)c(C)c(F)c1
InChIInChI=1S/C21H22F3NO/c1-4-5-16-10-18(22)8-6-15(16)7-9-21(26)25-14(3)17-11-19(23)13(2)20(24)12-17/h6-12,14H,4-5H2,1-3H3,(H,25,26)/b9-7+/t14-/m1/s1
InChIKeyXLINPNSLKQHCSX-RCQQVGEISA-N
MW361.41 g/mol
LogP5.26
Rot. Bonds6

About (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide

(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide (PubChem CID 58111801) has the molecular formula C21H22F3NO and a molecular weight of 361.41 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide
PubChem CID58111801
Molecular FormulaC21H22F3NO
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide
SMILESCCCc1cc(F)ccc1/C=C/C(=O)N[C@H](C)c1cc(F)c(C)c(F)c1
InChIInChI=1S/C21H22F3NO/c1-4-5-16-10-18(22)8-6-15(16)7-9-21(26)25-14(3)17-11-19(23)13(2)20(24)12-17/h6-12,14H,4-5H2,1-3H3,(H,25,26)/b9-7+/t14-/m1/s1
InChIKeyXLINPNSLKQHCSX-RCQQVGEISA-N
XLogP5.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.41
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111774
(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide
CID 58111818
(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111790
(E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide
CID 20744362
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66855330
(E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 94843398
(E)-N-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 43907234
(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 9410111
N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782351
N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782350
(E)-3-(4-chlorophenyl)-N-[1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 42990101

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide (CID 58111801) is (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide is CCCc1cc(F)ccc1/C=C/C(=O)N[C@H](C)c1cc(F)c(C)c(F)c1.
What is the InChIKey of (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide?
The InChIKey is XLINPNSLKQHCSX-RCQQVGEISA-N. The full InChI is InChI=1S/C21H22F3NO/c1-4-5-16-10-18(22)8-6-15(16)7-9-21(26)25-14(3)17-11-19(23)13(2)20(24)12-17/h6-12,14H,4-5H2,1-3H3,(H,25,26)/b9-7+/t14-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide?
(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide has a molecular weight of 361.41 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-(4-fluoro-2-propylphenyl)prop-2-enamide is sourced from PubChem (CID 58111801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).