(Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide

C23H30F3N3O4 — CID 121316748

IUPAC(Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide
SMILESCC(C)(C)c1ccc(NC(=O)[C@H](NC(=O)C/C(O)=C/C(N)=O)C2CCC(F)(F)CC2)cc1F
InChIInChI=1S/C23H30F3N3O4/c1-22(2,3)16-5-4-14(10-17(16)24)28-21(33)20(13-6-8-23(25,26)9-7-13)29-19(32)12-15(30)11-18(27)31/h4-5,10-11,13,20,30H,6-9,12H2,1-3H3,(H2,27,31)(H,28,33)(H,29,32)/b15-11-/t20-/m1/s1
InChIKeyFJTZODDEGUQNAD-UMDONVSZSA-N
MW469.50 g/mol
LogP3.69
Rot. Bonds7

About (Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide

(Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide (PubChem CID 121316748) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is (Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide.

Molecular Properties

Compound Name(Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide
PubChem CID121316748
Molecular FormulaC23H30F3N3O4
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Name(Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide
SMILESCC(C)(C)c1ccc(NC(=O)[C@H](NC(=O)C/C(O)=C/C(N)=O)C2CCC(F)(F)CC2)cc1F
InChIInChI=1S/C23H30F3N3O4/c1-22(2,3)16-5-4-14(10-17(16)24)28-21(33)20(13-6-8-23(25,26)9-7-13)29-19(32)12-15(30)11-18(27)31/h4-5,10-11,13,20,30H,6-9,12H2,1-3H3,(H2,27,31)(H,28,33)(H,29,32)/b15-11-/t20-/m1/s1
InChIKeyFJTZODDEGUQNAD-UMDONVSZSA-N
XLogP3.69
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 140781143
2-[4-[(3-cyclopentyl-2-methylpropanoyl)amino]-2-fluorophenyl]acetic acid
CID 122109861
4-amino-N-(3,4-difluorophenyl)-2-methylbutanamide
CID 80542126
2-cyclopropyl-N-(3,4-difluorophenyl)propanamide
CID 110428971
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603
N-(4-tert-butyl-3-fluorophenyl)-2-[4-(methoxymethyl)phenyl]acetamide
CID 175900031
(2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate
CID 126634036
(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154618444
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164514345
4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid
CID 103869120
4-amino-N-(4-chloro-3-fluorophenyl)-2-methylbutanamide
CID 80543505
N-[5-[(2-acetamido-2-cyclopentylacetyl)amino]-2-fluorophenyl]cyclohexanecarboxamide
CID 55776993

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide?
The IUPAC name of (Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide (CID 121316748) is (Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide.
What is the SMILES notation for (Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide?
The canonical SMILES for (Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide is CC(C)(C)c1ccc(NC(=O)[C@H](NC(=O)C/C(O)=C/C(N)=O)C2CCC(F)(F)CC2)cc1F.
What is the InChIKey of (Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide?
The InChIKey is FJTZODDEGUQNAD-UMDONVSZSA-N. The full InChI is InChI=1S/C23H30F3N3O4/c1-22(2,3)16-5-4-14(10-17(16)24)28-21(33)20(13-6-8-23(25,26)9-7-13)29-19(32)12-15(30)11-18(27)31/h4-5,10-11,13,20,30H,6-9,12H2,1-3H3,(H2,27,31)(H,28,33)(H,29,32)/b15-11-/t20-/m1/s1.
What are the key properties of (Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide?
(Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide has a molecular weight of 469.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide is sourced from PubChem (CID 121316748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).