(Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

C24H26FN3O — CID 97433264

IUPAC(Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCn1ccnc1[C@H](NC(=O)/C=C\c1ccc(C(C)(C)C)cc1)c1cccc(F)c1
InChIInChI=1S/C24H26FN3O/c1-24(2,3)19-11-8-17(9-12-19)10-13-21(29)27-22(23-26-14-15-28(23)4)18-6-5-7-20(25)16-18/h5-16,22H,1-4H3,(H,27,29)/b13-10-/t22-/m1/s1
InChIKeyCNGYVULDENODEZ-VPAPRSNLSA-N
MW391.49 g/mol
LogP4.78
Rot. Bonds5

About (Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

(Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 97433264) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is (Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
PubChem CID97433264
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC Name(Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCn1ccnc1[C@H](NC(=O)/C=C\c1ccc(C(C)(C)C)cc1)c1cccc(F)c1
InChIInChI=1S/C24H26FN3O/c1-24(2,3)19-11-8-17(9-12-19)10-13-21(29)27-22(23-26-14-15-28(23)4)18-6-5-7-20(25)16-18/h5-16,22H,1-4H3,(H,27,29)/b13-10-/t22-/m1/s1
InChIKeyCNGYVULDENODEZ-VPAPRSNLSA-N
XLogP4.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.78
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

(E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55454038
(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24529708
(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9247948
ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate
CID 97433417
N-[1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 42942160
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55453406
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 25341762
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 31503143
(E)-3-(3,5-dimethoxyphenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 24523288
(E)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenylprop-2-enamide
CID 18283783
2-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014672
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55491500

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (CID 97433264) is (Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is Cn1ccnc1[C@H](NC(=O)/C=C\c1ccc(C(C)(C)C)cc1)c1cccc(F)c1.
What is the InChIKey of (Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is CNGYVULDENODEZ-VPAPRSNLSA-N. The full InChI is InChI=1S/C24H26FN3O/c1-24(2,3)19-11-8-17(9-12-19)10-13-21(29)27-22(23-26-14-15-28(23)4)18-6-5-7-20(25)16-18/h5-16,22H,1-4H3,(H,27,29)/b13-10-/t22-/m1/s1.
What are the key properties of (Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
(Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 391.49 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 97433264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).