(Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

C20H16F3N3O — CID 94232728

IUPAC(Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCn1ccnc1[C@@H](NC(=O)/C=C\c1c(F)cccc1F)c1ccccc1F
InChIInChI=1S/C20H16F3N3O/c1-26-12-11-24-20(26)19(14-5-2-3-6-17(14)23)25-18(27)10-9-13-15(21)7-4-8-16(13)22/h2-12,19H,1H3,(H,25,27)/b10-9-/t19-/m0/s1
InChIKeyLRDOJNYOCCIEFL-VJIACCKLSA-N
MW371.36 g/mol
LogP3.76
Rot. Bonds5

About (Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

(Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 94232728) has the molecular formula C20H16F3N3O and a molecular weight of 371.36 g/mol. Its IUPAC name is (Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
PubChem CID94232728
Molecular FormulaC20H16F3N3O
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name(Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCn1ccnc1[C@@H](NC(=O)/C=C\c1c(F)cccc1F)c1ccccc1F
InChIInChI=1S/C20H16F3N3O/c1-26-12-11-24-20(26)19(14-5-2-3-6-17(14)23)25-18(27)10-9-13-15(21)7-4-8-16(13)22/h2-12,19H,1H3,(H,25,27)/b10-9-/t19-/m0/s1
InChIKeyLRDOJNYOCCIEFL-VJIACCKLSA-N
XLogP3.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,6-difluorophenyl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 94232727
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24655416
1-[(1R)-1-(2-fluorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36517557
4-bromo-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 17491274
N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 27900346
2-(2,6-dichlorophenyl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25325328
2,3-dichloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 42923192
3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride
CID 119837361
1-(4-chlorophenyl)-3-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 17489943
1-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-methylphenyl)urea
CID 41430481
1-(4-chlorophenyl)-3-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41430473
3-(2-fluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 37295393

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (CID 94232728) is (Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is Cn1ccnc1[C@@H](NC(=O)/C=C\c1c(F)cccc1F)c1ccccc1F.
What is the InChIKey of (Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is LRDOJNYOCCIEFL-VJIACCKLSA-N. The full InChI is InChI=1S/C20H16F3N3O/c1-26-12-11-24-20(26)19(14-5-2-3-6-17(14)23)25-18(27)10-9-13-15(21)7-4-8-16(13)22/h2-12,19H,1H3,(H,25,27)/b10-9-/t19-/m0/s1.
What are the key properties of (Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
(Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 371.36 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 94232728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).